4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

C17H12ClN4O3- — CID 7464430

IUPAC4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCc1c(C(=O)Nc2ccc(C(=O)[O-])cc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3/c1-10-15(20-21-22(10)14-8-4-12(18)5-9-14)16(23)19-13-6-2-11(3-7-13)17(24)25/h2-9H,1H3,(H,19,23)(H,24,25)/p-1
InChIKeyJSNSBNQKNMHEIV-UHFFFAOYSA-M
MW355.76 g/mol
LogP1.84
Rot. Bonds4

About 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (PubChem CID 7464430) has the molecular formula C17H12ClN4O3- and a molecular weight of 355.76 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
PubChem CID7464430
Molecular FormulaC17H12ClN4O3-
Molecular Weight355.76 g/mol
Exact Mass355.06
IUPAC Name4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
SMILESCc1c(C(=O)Nc2ccc(C(=O)[O-])cc2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3/c1-10-15(20-21-22(10)14-8-4-12(18)5-9-14)16(23)19-13-6-2-11(3-7-13)17(24)25/h2-9H,1H3,(H,19,23)(H,24,25)/p-1
InChIKeyJSNSBNQKNMHEIV-UHFFFAOYSA-M
XLogP1.84
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid
CID 16652113
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 60527463
1-(4-chlorophenyl)-5-methyl-N-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 16651356
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-5-methyltriazole-4-carboxamide
CID 46858303

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate (CID 7464430) is 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is Cc1c(C(=O)Nc2ccc(C(=O)[O-])cc2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
The InChIKey is JSNSBNQKNMHEIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN4O3/c1-10-15(20-21-22(10)14-8-4-12(18)5-9-14)16(23)19-13-6-2-11(3-7-13)17(24)25/h2-9H,1H3,(H,19,23)(H,24,25)/p-1.
What are the key properties of 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate?
4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate has a molecular weight of 355.76 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 7464430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).