5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

C14H10ClF3N4O2S2 — CID 22771790

IUPAC5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccc(Cl)s1
InChIInChI=1S/C14H10ClF3N4O2S2/c15-11-4-5-12(25-11)26(23,24)21-13-19-8-22(20-13)7-9-2-1-3-10(6-9)14(16,17)18/h1-6,8H,7H2,(H,20,21)
InChIKeyPALPBRRVALJBJQ-UHFFFAOYSA-N
MW422.84 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (PubChem CID 22771790) has the molecular formula C14H10ClF3N4O2S2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
PubChem CID22771790
Molecular FormulaC14H10ClF3N4O2S2
Molecular Weight422.84 g/mol
Exact Mass421.99
IUPAC Name5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccc(Cl)s1
InChIInChI=1S/C14H10ClF3N4O2S2/c15-11-4-5-12(25-11)26(23,24)21-13-19-8-22(20-13)7-9-2-1-3-10(6-9)14(16,17)18/h1-6,8H,7H2,(H,20,21)
InChIKeyPALPBRRVALJBJQ-UHFFFAOYSA-N
XLogP3.86
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (CID 22771790) is 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is PALPBRRVALJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O2S2/c15-11-4-5-12(25-11)26(23,24)21-13-19-8-22(20-13)7-9-2-1-3-10(6-9)14(16,17)18/h1-6,8H,7H2,(H,20,21).
What are the key properties of 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 422.84 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 22771790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).