5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide

C15H12F3N5O3S — CID 69352242

IUPAC5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)nc2)cc1
InChIInChI=1S/C15H12F3N5O3S/c1-26-11-5-2-9(3-6-11)13-21-14(15(16,17)18)22-23(13)10-4-7-12(20-8-10)27(19,24)25/h2-8H,1H3,(H2,19,24,25)
InChIKeyDKTRGOIYTVIMHE-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.00
Rot. Bonds4

About 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide

5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide (PubChem CID 69352242) has the molecular formula C15H12F3N5O3S and a molecular weight of 399.35 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
PubChem CID69352242
Molecular FormulaC15H12F3N5O3S
Molecular Weight399.35 g/mol
Exact Mass399.06
IUPAC Name5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)nc2)cc1
InChIInChI=1S/C15H12F3N5O3S/c1-26-11-5-2-9(3-6-11)13-21-14(15(16,17)18)22-23(13)10-4-7-12(20-8-10)27(19,24)25/h2-8H,1H3,(H2,19,24,25)
InChIKeyDKTRGOIYTVIMHE-UHFFFAOYSA-N
XLogP2.00
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide?
The IUPAC name of 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide (CID 69352242) is 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide?
The canonical SMILES for 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide is COc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)nc2)cc1.
What is the InChIKey of 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide?
The InChIKey is DKTRGOIYTVIMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3S/c1-26-11-5-2-9(3-6-11)13-21-14(15(16,17)18)22-23(13)10-4-7-12(20-8-10)27(19,24)25/h2-8H,1H3,(H2,19,24,25).
What are the key properties of 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide?
5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide has a molecular weight of 399.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 69352242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).