N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide

C11H9N5O — CID 47338495

IUPACN-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide
SMILESN#Cc1cccc(CNC(=O)c2cn[nH]n2)c1
InChIInChI=1S/C11H9N5O/c12-5-8-2-1-3-9(4-8)6-13-11(17)10-7-14-16-15-10/h1-4,7H,6H2,(H,13,17)(H,14,15,16)
InChIKeySLWASKUZKWXGAQ-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.61
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide

N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide (PubChem CID 47338495) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide
PubChem CID47338495
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC NameN-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide
SMILESN#Cc1cccc(CNC(=O)c2cn[nH]n2)c1
InChIInChI=1S/C11H9N5O/c12-5-8-2-1-3-9(4-8)6-13-11(17)10-7-14-16-15-10/h1-4,7H,6H2,(H,13,17)(H,14,15,16)
InChIKeySLWASKUZKWXGAQ-UHFFFAOYSA-N
XLogP0.61
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide 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

N-benzyl-2H-triazole-4-carboxamide
CID 47334751
N-[(3-cyanophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 55037800
2-amino-N-[(3-cyanophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55115826
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
3-amino-N-[(3-cyanophenyl)methyl]pyridine-4-carboxamide
CID 105069773
N-[(3-cyanophenyl)methyl]-4-hydrazinylpyridine-3-carboxamide
CID 81256233
N-[2-(benzylamino)-2-oxoethyl]-2H-triazole-4-carboxamide
CID 47262469
5-cyano-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 63718583
N-[(3-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283577
N-[(3-cyanophenyl)methyl]-2-(ethylamino)benzamide
CID 62314064
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide (CID 47338495) is N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide is N#Cc1cccc(CNC(=O)c2cn[nH]n2)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide?
The InChIKey is SLWASKUZKWXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c12-5-8-2-1-3-9(4-8)6-13-11(17)10-7-14-16-15-10/h1-4,7H,6H2,(H,13,17)(H,14,15,16).
What are the key properties of N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide?
N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide has a molecular weight of 227.23 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 47338495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).