5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C17H17ClFN3S — CID 143183412

IUPAC5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1ccc(Sc2c(C)cc3nnc(C(C)C)n3c2Cl)c(F)c1
InChIInChI=1S/C17H17ClFN3S/c1-9(2)17-21-20-14-8-11(4)15(16(18)22(14)17)23-13-6-5-10(3)7-12(13)19/h5-9H,1-4H3
InChIKeyYWEXMJDKVMAHNT-UHFFFAOYSA-N
MW349.86 g/mol
LogP5.41
Rot. Bonds3

About 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 143183412) has the molecular formula C17H17ClFN3S and a molecular weight of 349.86 g/mol. Its IUPAC name is 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID143183412
Molecular FormulaC17H17ClFN3S
Molecular Weight349.86 g/mol
Exact Mass349.08
IUPAC Name5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1ccc(Sc2c(C)cc3nnc(C(C)C)n3c2Cl)c(F)c1
InChIInChI=1S/C17H17ClFN3S/c1-9(2)17-21-20-14-8-11(4)15(16(18)22(14)17)23-13-6-5-10(3)7-12(13)19/h5-9H,1-4H3
InChIKeyYWEXMJDKVMAHNT-UHFFFAOYSA-N
XLogP5.41
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 143183412) is 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is Cc1ccc(Sc2c(C)cc3nnc(C(C)C)n3c2Cl)c(F)c1.
What is the InChIKey of 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is YWEXMJDKVMAHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3S/c1-9(2)17-21-20-14-8-11(4)15(16(18)22(14)17)23-13-6-5-10(3)7-12(13)19/h5-9H,1-4H3.
What are the key properties of 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 349.86 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-fluoro-4-methylphenyl)sulfanyl-7-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 143183412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).