N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide

C20H20ClN5O2 — CID 87028493

IUPACN-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
SMILESCC(C)CNC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C20H20ClN5O2/c1-13(2)11-22-19(27)16-9-8-14(10-17(16)21)24-20(28)18-12-23-26(25-18)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyPEQJAAOSWWMJJQ-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.56
Rot. Bonds6

About N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide

N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide (PubChem CID 87028493) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
PubChem CID87028493
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
SMILESCC(C)CNC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C20H20ClN5O2/c1-13(2)11-22-19(27)16-9-8-14(10-17(16)21)24-20(28)18-12-23-26(25-18)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyPEQJAAOSWWMJJQ-UHFFFAOYSA-N
XLogP3.56
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-phenyltriazole-4-carboxamide
CID 110702378
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
N-[3-(ethylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 46421897
N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide
CID 86807567
N-(2-methyl-4-pyridinyl)-2-phenyltriazole-4-carboxamide
CID 110702383
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-3-methylimidazo[4,5-b]pyridine-7-carboxamide
CID 167824327
N-(4-methyl-3-sulfamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 51255621
3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105077581
N-(4-carbamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 24661146
N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 17418781
2-chloro-N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47325563

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide (CID 87028493) is N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide is CC(C)CNC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is PEQJAAOSWWMJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-13(2)11-22-19(27)16-9-8-14(10-17(16)21)24-20(28)18-12-23-26(25-18)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide?
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 87028493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).