4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide

C15H12ClF3N4O2S2 — CID 515014

IUPAC4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide
SMILESCc1cc(C(F)(F)F)c2nnc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2c1
InChIInChI=1S/C15H12ClF3N4O2S2/c1-7-3-9(15(17,18)19)13-20-21-14(23(13)6-7)22-27(24,25)12-4-8(2)10(16)5-11(12)26/h3-6,26H,1-2H3,(H,21,22)
InChIKeyNLWTZFPNPLFGNZ-UHFFFAOYSA-N
MW436.87 g/mol
LogP4.11
Rot. Bonds3

About 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide

4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide (PubChem CID 515014) has the molecular formula C15H12ClF3N4O2S2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide
PubChem CID515014
Molecular FormulaC15H12ClF3N4O2S2
Molecular Weight436.87 g/mol
Exact Mass436.00
IUPAC Name4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide
SMILESCc1cc(C(F)(F)F)c2nnc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2c1
InChIInChI=1S/C15H12ClF3N4O2S2/c1-7-3-9(15(17,18)19)13-20-21-14(23(13)6-7)22-27(24,25)12-4-8(2)10(16)5-11(12)26/h3-6,26H,1-2H3,(H,21,22)
InChIKeyNLWTZFPNPLFGNZ-UHFFFAOYSA-N
XLogP4.11
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide?
The IUPAC name of 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide (CID 515014) is 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide?
The canonical SMILES for 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide is Cc1cc(C(F)(F)F)c2nnc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2c1.
What is the InChIKey of 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide?
The InChIKey is NLWTZFPNPLFGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O2S2/c1-7-3-9(15(17,18)19)13-20-21-14(23(13)6-7)22-27(24,25)12-4-8(2)10(16)5-11(12)26/h3-6,26H,1-2H3,(H,21,22).
What are the key properties of 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide?
4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide has a molecular weight of 436.87 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-N-[6-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 515014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).