5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

C17H14ClN5O2 — CID 10405941

IUPAC5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1N
InChIInChI=1S/C17H14ClN5O2/c18-13-7-5-12(6-8-13)15(24)11-3-1-10(2-4-11)9-23-16(19)14(17(20)25)21-22-23/h1-8H,9,19H2,(H2,20,25)
InChIKeyOKVCGFLCIYOWSN-UHFFFAOYSA-N
MW355.79 g/mol
LogP1.89
Rot. Bonds5

About 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 10405941) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID10405941
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1N
InChIInChI=1S/C17H14ClN5O2/c18-13-7-5-12(6-8-13)15(24)11-3-1-10(2-4-11)9-23-16(19)14(17(20)25)21-22-23/h1-8H,9,19H2,(H2,20,25)
InChIKeyOKVCGFLCIYOWSN-UHFFFAOYSA-N
XLogP1.89
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (CID 10405941) is 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1N.
What is the InChIKey of 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is OKVCGFLCIYOWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c18-13-7-5-12(6-8-13)15(24)11-3-1-10(2-4-11)9-23-16(19)14(17(20)25)21-22-23/h1-8H,9,19H2,(H2,20,25).
What are the key properties of 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 355.79 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 10405941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).