5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide

C17H16ClN5OS — CID 7386065

IUPAC5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2nnn(Cc3cccc(Cl)c3)c2N)c1
InChIInChI=1S/C17H16ClN5OS/c1-25-14-7-3-6-13(9-14)20-17(24)15-16(19)23(22-21-15)10-11-4-2-5-12(18)8-11/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyKIRNMJADIBPANY-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.54
Rot. Bonds5

About 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide

5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide (PubChem CID 7386065) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
PubChem CID7386065
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2nnn(Cc3cccc(Cl)c3)c2N)c1
InChIInChI=1S/C17H16ClN5OS/c1-25-14-7-3-6-13(9-14)20-17(24)15-16(19)23(22-21-15)10-11-4-2-5-12(18)8-11/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyKIRNMJADIBPANY-UHFFFAOYSA-N
XLogP3.54
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386138
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
5-amino-1-[(3-chlorophenyl)methyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
CID 18578884
5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386131
5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862629
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-1-[(2-chlorophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386108
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20862542
methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
CID 7386162
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide (CID 7386065) is 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide is CSc1cccc(NC(=O)c2nnn(Cc3cccc(Cl)c3)c2N)c1.
What is the InChIKey of 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
The InChIKey is KIRNMJADIBPANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-25-14-7-3-6-13(9-14)20-17(24)15-16(19)23(22-21-15)10-11-4-2-5-12(18)8-11/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide?
5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide has a molecular weight of 373.87 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 7386065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).