1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide

C12H18F2N6O2S — CID 91650310

IUPAC1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
SMILESCC(C)c1nnc(CNS(=O)(=O)c2cnn(CC(F)F)c2)n1C
InChIInChI=1S/C12H18F2N6O2S/c1-8(2)12-18-17-11(19(12)3)5-16-23(21,22)9-4-15-20(6-9)7-10(13)14/h4,6,8,10,16H,5,7H2,1-3H3
InChIKeyRAAKAUPWYBTEQR-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.88
Rot. Bonds7

About 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide

1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide (PubChem CID 91650310) has the molecular formula C12H18F2N6O2S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
PubChem CID91650310
Molecular FormulaC12H18F2N6O2S
Molecular Weight348.38 g/mol
Exact Mass348.12
IUPAC Name1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
SMILESCC(C)c1nnc(CNS(=O)(=O)c2cnn(CC(F)F)c2)n1C
InChIInChI=1S/C12H18F2N6O2S/c1-8(2)12-18-17-11(19(12)3)5-16-23(21,22)9-4-15-20(6-9)7-10(13)14/h4,6,8,10,16H,5,7H2,1-3H3
InChIKeyRAAKAUPWYBTEQR-UHFFFAOYSA-N
XLogP0.88
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide (CID 91650310) is 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide is CC(C)c1nnc(CNS(=O)(=O)c2cnn(CC(F)F)c2)n1C.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
The InChIKey is RAAKAUPWYBTEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N6O2S/c1-8(2)12-18-17-11(19(12)3)5-16-23(21,22)9-4-15-20(6-9)7-10(13)14/h4,6,8,10,16H,5,7H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide?
1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide has a molecular weight of 348.38 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 91650310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).