1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid

C10H7N5O2 — CID 82206349

IUPAC1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESN#CCn1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C10H7N5O2/c11-3-5-15-9(7-2-1-4-12-6-7)8(10(16)17)13-14-15/h1-2,4,6H,5H2,(H,16,17)
InChIKeyRQWSFLOGSMNEJK-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.56
Rot. Bonds3

About 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid

1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 82206349) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID82206349
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESN#CCn1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C10H7N5O2/c11-3-5-15-9(7-2-1-4-12-6-7)8(10(16)17)13-14-15/h1-2,4,6H,5H2,(H,16,17)
InChIKeyRQWSFLOGSMNEJK-UHFFFAOYSA-N
XLogP0.56
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102642421
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 82206330
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642471
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642491
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid (CID 82206349) is 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid is N#CCn1nnc(C(=O)O)c1-c1cccnc1.
What is the InChIKey of 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is RQWSFLOGSMNEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c11-3-5-15-9(7-2-1-4-12-6-7)8(10(16)17)13-14-15/h1-2,4,6H,5H2,(H,16,17).
What are the key properties of 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 229.20 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82206349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).