1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide

C15H15F3N6O2S — CID 53008620

IUPAC1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCCc2nc(-c3ccc(F)cc3)n[nH]2)cnn1C(F)F
InChIInChI=1S/C15H15F3N6O2S/c1-9-12(8-19-24(9)15(17)18)27(25,26)20-7-6-13-21-14(23-22-13)10-2-4-11(16)5-3-10/h2-5,8,15,20H,6-7H2,1H3,(H,21,22,23)
InChIKeyCYKXZCZUUCHEHT-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.03
Rot. Bonds7

About 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide

1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide (PubChem CID 53008620) has the molecular formula C15H15F3N6O2S and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide
PubChem CID53008620
Molecular FormulaC15H15F3N6O2S
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCCc2nc(-c3ccc(F)cc3)n[nH]2)cnn1C(F)F
InChIInChI=1S/C15H15F3N6O2S/c1-9-12(8-19-24(9)15(17)18)27(25,26)20-7-6-13-21-14(23-22-13)10-2-4-11(16)5-3-10/h2-5,8,15,20H,6-7H2,1H3,(H,21,22,23)
InChIKeyCYKXZCZUUCHEHT-UHFFFAOYSA-N
XLogP2.03
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide (CID 53008620) is 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCCc2nc(-c3ccc(F)cc3)n[nH]2)cnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide?
The InChIKey is CYKXZCZUUCHEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2S/c1-9-12(8-19-24(9)15(17)18)27(25,26)20-7-6-13-21-14(23-22-13)10-2-4-11(16)5-3-10/h2-5,8,15,20H,6-7H2,1H3,(H,21,22,23).
What are the key properties of 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide?
1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide has a molecular weight of 400.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 53008620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).