N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

C23H26N4O3S — CID 46547800

IUPACN-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3ccc(S(=O)(=O)C4CCCC4)cc3)n2)c(C)c1
InChIInChI=1S/C23H26N4O3S/c1-15-8-13-21(16(2)14-15)27-25-17(3)22(26-27)23(28)24-18-9-11-20(12-10-18)31(29,30)19-6-4-5-7-19/h8-14,19H,4-7H2,1-3H3,(H,24,28)
InChIKeyYKENAKKSEKGBNZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.16
Rot. Bonds5

About N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 46547800) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID46547800
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3ccc(S(=O)(=O)C4CCCC4)cc3)n2)c(C)c1
InChIInChI=1S/C23H26N4O3S/c1-15-8-13-21(16(2)14-15)27-25-17(3)22(26-27)23(28)24-18-9-11-20(12-10-18)31(29,30)19-6-4-5-7-19/h8-14,19H,4-7H2,1-3H3,(H,24,28)
InChIKeyYKENAKKSEKGBNZ-UHFFFAOYSA-N
XLogP4.16
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 46547800) is N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc(S(=O)(=O)C4CCCC4)cc3)n2)c(C)c1.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is YKENAKKSEKGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-8-13-21(16(2)14-15)27-25-17(3)22(26-27)23(28)24-18-9-11-20(12-10-18)31(29,30)19-6-4-5-7-19/h8-14,19H,4-7H2,1-3H3,(H,24,28).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46547800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).