TimTec1_001213 - PubChem Public Chemical Database

TimTec1_001213 - Compound Summary (CID 225435)

Table of Contents

Substance Information

Category

Exports

BioActivity Results:

Tested in BioAssays: All: 9 Inactive: 9
BioActivity Summary: This Compound

with Similar Compounds

AID: 422 Source: Emory University Molecular Libraries Screening Center
HTS for 14-3-3 protein interaction modulators

AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice

AID: 179 Source: DTP/NCI
NCI AIDS Antiviral Assay

AID: 175 Source: DTP/NCI
NCI Yeast Anticancer Drug Screen. Data for the mlh1 rad18 strain

more ...

Properties Computed from Structure:

Molecular Weight	217.22724 [g/mol]
Molecular Formula	C₁₀H₁₁N₅O
XLogP3-AA	0.7
H-Bond Donor	2
H-Bond Acceptor	5
Rotatable Bond Count	3
Tautomer Count	7
Exact Mass	217.09636
MonoIsotopic Mass	217.09636
Topological Polar Surface Area	99.8
Heavy Atom Count	16
Formal Charge	0
Complexity	254
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 5-amino-1-(phenylmethyl)triazole-4-carboxamide
Canonical SMILES: C1=CC=C(C=C1)CN2C(=C(N=N2)C(=O)N)N
InChI: InChI=1S/C10H11N5O/c11-9-8(10(12)16)13-14-15(9)6-7-4-2-1-3-5-7/h1-5H,6,
11H2,(H2,12,16)

InChIKey: SPSJTSUTONSWEX-UHFFFAOYSA-N

Compound Information:

CID 225435

Create Date: 2005-03-26

Similar Compounds: 88 Links

Similar Conformers: 182 Links View Conformers