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

C15H11ClF2N4S — CID 171547937

IUPAC3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine
SMILESCSc1ccc(Cl)c(-c2nnc(-c3c(F)cccc3F)n2C)n1
InChIInChI=1S/C15H11ClF2N4S/c1-22-14(12-9(17)4-3-5-10(12)18)20-21-15(22)13-8(16)6-7-11(19-13)23-2/h3-7H,1-2H3
InChIKeyXTGUXQVQZDBLKS-UHFFFAOYSA-N
MW352.80 g/mol
LogP4.20
Rot. Bonds3

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

3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine (PubChem CID 171547937) has the molecular formula C15H11ClF2N4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine.

Molecular Properties

Compound Name3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine
PubChem CID171547937
Molecular FormulaC15H11ClF2N4S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine
SMILESCSc1ccc(Cl)c(-c2nnc(-c3c(F)cccc3F)n2C)n1
InChIInChI=1S/C15H11ClF2N4S/c1-22-14(12-9(17)4-3-5-10(12)18)20-21-15(22)13-8(16)6-7-11(19-13)23-2/h3-7H,1-2H3
InChIKeyXTGUXQVQZDBLKS-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine?
The IUPAC name of 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine (CID 171547937) is 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine.
What is the SMILES notation for 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine?
The canonical SMILES for 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine is CSc1ccc(Cl)c(-c2nnc(-c3c(F)cccc3F)n2C)n1.
What is the InChIKey of 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine?
The InChIKey is XTGUXQVQZDBLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4S/c1-22-14(12-9(17)4-3-5-10(12)18)20-21-15(22)13-8(16)6-7-11(19-13)23-2/h3-7H,1-2H3.
What are the key properties of 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine?
3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-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 3-chloro-2-[5-(2,6-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-6-methylsulfanylpyridine is sourced from PubChem (CID 171547937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).