N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide

C16H14ClN5O — CID 50929121

IUPACN-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1n[nH]nc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN5O/c17-12-7-4-8-13(9-12)19-15-14(20-22-21-15)16(23)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,23)(H2,19,20,21,22)
InChIKeyOKSJLCSRWBPKFE-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.13
Rot. Bonds5

About N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide

N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide (PubChem CID 50929121) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide
PubChem CID50929121
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC NameN-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1n[nH]nc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN5O/c17-12-7-4-8-13(9-12)19-15-14(20-22-21-15)16(23)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,23)(H2,19,20,21,22)
InChIKeyOKSJLCSRWBPKFE-UHFFFAOYSA-N
XLogP3.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-benzyl-5-(3-chloroanilino)-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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide?
The IUPAC name of N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide (CID 50929121) is N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide is O=C(NCc1ccccc1)c1n[nH]nc1Nc1cccc(Cl)c1.
What is the InChIKey of N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide?
The InChIKey is OKSJLCSRWBPKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-12-7-4-8-13(9-12)19-15-14(20-22-21-15)16(23)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,23)(H2,19,20,21,22).
What are the key properties of N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide?
N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide has a molecular weight of 327.78 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3-chloroanilino)-2H-triazole-4-carboxamide is sourced from PubChem (CID 50929121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).