1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide

C15H15F3N6O2S — CID 19581972

IUPAC1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H15F3N6O2S/c1-9-13(10(2)24(20-9)14(17)18)27(25,26)22-15-19-8-23(21-15)7-11-3-5-12(16)6-4-11/h3-6,8,14H,7H2,1-2H3,(H,21,22)
InChIKeySKHJLJHBEYJPOM-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.47
Rot. Bonds6

About 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19581972) has the molecular formula C15H15F3N6O2S and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID19581972
Molecular FormulaC15H15F3N6O2S
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H15F3N6O2S/c1-9-13(10(2)24(20-9)14(17)18)27(25,26)22-15-19-8-23(21-15)7-11-3-5-12(16)6-4-11/h3-6,8,14H,7H2,1-2H3,(H,21,22)
InChIKeySKHJLJHBEYJPOM-UHFFFAOYSA-N
XLogP2.47
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
CID 46268338
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22772007
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19582127
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19506896
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 17022683
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22771888
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534492
1-(difluoromethyl)-3,5-dimethyl-N-[(2R)-1-pyridin-2-ylpropan-2-yl]pyrazole-4-sulfonamide
CID 51597908

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 19581972) is 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is SKHJLJHBEYJPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2S/c1-9-13(10(2)24(20-9)14(17)18)27(25,26)22-15-19-8-23(21-15)7-11-3-5-12(16)6-4-11/h3-6,8,14H,7H2,1-2H3,(H,21,22).
What are the key properties of 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 400.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19581972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).