1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide

C16H17F3N6O2S — CID 22771804

IUPAC1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c(C)n1
InChIInChI=1S/C16H17F3N6O2S/c1-3-24-9-14(11(2)21-24)28(26,27)23-15-20-10-25(22-15)8-12-5-4-6-13(7-12)16(17,18)19/h4-7,9-10H,3,8H2,1-2H3,(H,22,23)
InChIKeySMHAEJNFQWQXQF-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.67
Rot. Bonds6

About 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide

1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide (PubChem CID 22771804) has the molecular formula C16H17F3N6O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide
PubChem CID22771804
Molecular FormulaC16H17F3N6O2S
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c(C)n1
InChIInChI=1S/C16H17F3N6O2S/c1-3-24-9-14(11(2)21-24)28(26,27)23-15-20-10-25(22-15)8-12-5-4-6-13(7-12)16(17,18)19/h4-7,9-10H,3,8H2,1-2H3,(H,22,23)
InChIKeySMHAEJNFQWQXQF-UHFFFAOYSA-N
XLogP2.67
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771800
N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
CID 22771789
1-ethyl-3-methyl-N-pyrimidin-2-ylpyrazole-4-sulfonamide
CID 19683579
1-ethyl-3-methyl-N-(3-methylphenyl)pyrazole-4-sulfonamide
CID 22773641
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022679
1-ethyl-3-methyl-N-(2,4,6-trimethylphenyl)pyrazole-4-sulfonamide
CID 22773737
2,5-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 5258146
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
3-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 42283326
1-ethyl-3-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrazole-4-sulfonamide
CID 22205282

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide (CID 22771804) is 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c(C)n1.
What is the InChIKey of 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide?
The InChIKey is SMHAEJNFQWQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S/c1-3-24-9-14(11(2)21-24)28(26,27)23-15-20-10-25(22-15)8-12-5-4-6-13(7-12)16(17,18)19/h4-7,9-10H,3,8H2,1-2H3,(H,22,23).
What are the key properties of 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide?
1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide has a molecular weight of 414.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 22771804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).