5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

C20H20N4O3S — CID 75470449

IUPAC5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCN(C(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N4O3S/c1-23(16-9-6-10-17(13-16)28(2,26)27)20(25)18-21-19(14-11-12-14)24(22-18)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyFJWMXYJMOJXREZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.82
Rot. Bonds5

About 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 75470449) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID75470449
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCN(C(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N4O3S/c1-23(16-9-6-10-17(13-16)28(2,26)27)20(25)18-21-19(14-11-12-14)24(22-18)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3
InChIKeyFJWMXYJMOJXREZ-UHFFFAOYSA-N
XLogP2.82
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide (CID 75470449) is 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide is CN(C(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FJWMXYJMOJXREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-23(16-9-6-10-17(13-16)28(2,26)27)20(25)18-21-19(14-11-12-14)24(22-18)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-methyl-N-(3-methylsulfonylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 75470449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).