6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine

C15H11ClF2N4S — CID 171547816

IUPAC6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine
SMILESCSc1ccc(Cl)nc1-c1nnc(-c2c(F)cccc2F)n1C
InChIInChI=1S/C15H11ClF2N4S/c1-22-14(12-8(17)4-3-5-9(12)18)20-21-15(22)13-10(23-2)6-7-11(16)19-13/h3-7H,1-2H3
InChIKeyPOUDOFKNTBVKRM-UHFFFAOYSA-N
MW352.80 g/mol
LogP4.20
Rot. Bonds3

About 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine

6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine (PubChem CID 171547816) has the molecular formula C15H11ClF2N4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine.

Molecular Properties

Compound Name6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine
PubChem CID171547816
Molecular FormulaC15H11ClF2N4S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine
SMILESCSc1ccc(Cl)nc1-c1nnc(-c2c(F)cccc2F)n1C
InChIInChI=1S/C15H11ClF2N4S/c1-22-14(12-8(17)4-3-5-9(12)18)20-21-15(22)13-10(23-2)6-7-11(16)19-13/h3-7H,1-2H3
InChIKeyPOUDOFKNTBVKRM-UHFFFAOYSA-N
XLogP4.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine?
The IUPAC name of 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine (CID 171547816) is 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine.
What is the SMILES notation for 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine?
The canonical SMILES for 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine is CSc1ccc(Cl)nc1-c1nnc(-c2c(F)cccc2F)n1C.
What is the InChIKey of 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine?
The InChIKey is POUDOFKNTBVKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4S/c1-22-14(12-8(17)4-3-5-9(12)18)20-21-15(22)13-10(23-2)6-7-11(16)19-13/h3-7H,1-2H3.
What are the key properties of 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine?
6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine has a molecular weight of 352.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylsulfanylpyridine is sourced from PubChem (CID 171547816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).