4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

C18H17F3N4O2S — CID 7745907

IUPAC4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-12(2)13-3-6-15(7-4-13)28(26,27)24-16-9-14(18(19,20)21)5-8-17(16)25-11-22-10-23-25/h3-12,24H,1-2H3
InChIKeyBORJHKPRFUWNJK-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.21
Rot. Bonds5

About 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 7745907) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID7745907
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-12(2)13-3-6-15(7-4-13)28(26,27)24-16-9-14(18(19,20)21)5-8-17(16)25-11-22-10-23-25/h3-12,24H,1-2H3
InChIKeyBORJHKPRFUWNJK-UHFFFAOYSA-N
XLogP4.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 18197740
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 8844382
methyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 26489724
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25495842
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
3-fluoro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35367858
4-ethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35368037

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 7745907) is 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is BORJHKPRFUWNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-12(2)13-3-6-15(7-4-13)28(26,27)24-16-9-14(18(19,20)21)5-8-17(16)25-11-22-10-23-25/h3-12,24H,1-2H3.
What are the key properties of 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 410.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 7745907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).