N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide

C15H12ClN5O — CID 703014

IUPACN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide
SMILESNc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C15H12ClN5O/c16-11-8-6-10(7-9-11)13(22)18-15-19-14(17)21(20-15)12-4-2-1-3-5-12/h1-9H,(H3,17,18,19,20,22)
InChIKeyTTWXSSUDTSHGAO-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.76
Rot. Bonds3

About N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide

N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide (PubChem CID 703014) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide
PubChem CID703014
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC NameN-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide
SMILESNc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C15H12ClN5O/c16-11-8-6-10(7-9-11)13(22)18-15-19-14(17)21(20-15)12-4-2-1-3-5-12/h1-9H,(H3,17,18,19,20,22)
InChIKeyTTWXSSUDTSHGAO-UHFFFAOYSA-N
XLogP2.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide?
The IUPAC name of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide (CID 703014) is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide.
What is the SMILES notation for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide?
The canonical SMILES for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide is Nc1nc(NC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide?
The InChIKey is TTWXSSUDTSHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-11-8-6-10(7-9-11)13(22)18-15-19-14(17)21(20-15)12-4-2-1-3-5-12/h1-9H,(H3,17,18,19,20,22).
What are the key properties of N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide?
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide has a molecular weight of 313.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chlorobenzamide is sourced from PubChem (CID 703014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).