methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate

C17H13ClN4O3 — CID 134003458

IUPACmethyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(-c3ccccc3)n2)ccc1Cl
InChIInChI=1S/C17H13ClN4O3/c1-25-17(24)13-9-11(7-8-14(13)18)20-16(23)15-10-19-22(21-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,23)
InChIKeyBPLADGSGQKKAFG-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate

methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate (PubChem CID 134003458) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
PubChem CID134003458
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Namemethyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cnn(-c3ccccc3)n2)ccc1Cl
InChIInChI=1S/C17H13ClN4O3/c1-25-17(24)13-9-11(7-8-14(13)18)20-16(23)15-10-19-22(21-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,23)
InChIKeyBPLADGSGQKKAFG-UHFFFAOYSA-N
XLogP2.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-phenyltriazole-4-carboxamide
CID 110702378
2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 17418781
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 87028493
N-(2-methyl-4-pyridinyl)-2-phenyltriazole-4-carboxamide
CID 110702383
N-(4-methyl-3-sulfamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 51255621
methyl 2-chloro-5-[(6-methyl-4-oxo-1-phenylpyridazine-3-carbonyl)amino]benzoate
CID 34161619
N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide
CID 86807567
N-(4-carbamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 24661146
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyltriazole-4-carboxamide
CID 51174918
N-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyltriazole-4-carboxamide
CID 46416423
methyl 2-chloro-5-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 34160976
N-[3-(ethylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 46421897

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate (CID 134003458) is methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cnn(-c3ccccc3)n2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate?
The InChIKey is BPLADGSGQKKAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-25-17(24)13-9-11(7-8-14(13)18)20-16(23)15-10-19-22(21-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,23).
What are the key properties of methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate?
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate has a molecular weight of 356.77 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 134003458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).