5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C15H11Cl2F2N3S — CID 46226945

IUPAC5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Cl)n12
InChIInChI=1S/C15H11Cl2F2N3S/c1-7(2)15-21-20-12-6-9(16)13(14(17)22(12)15)23-11-4-3-8(18)5-10(11)19/h3-7H,1-2H3
InChIKeyFPTAFUWSKLBKGZ-UHFFFAOYSA-N
MW374.24 g/mol
LogP5.59
Rot. Bonds3

About 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 46226945) has the molecular formula C15H11Cl2F2N3S and a molecular weight of 374.24 g/mol. Its IUPAC name is 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID46226945
Molecular FormulaC15H11Cl2F2N3S
Molecular Weight374.24 g/mol
Exact Mass373.00
IUPAC Name5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Cl)n12
InChIInChI=1S/C15H11Cl2F2N3S/c1-7(2)15-21-20-12-6-9(16)13(14(17)22(12)15)23-11-4-3-8(18)5-10(11)19/h3-7H,1-2H3
InChIKeyFPTAFUWSKLBKGZ-UHFFFAOYSA-N
XLogP5.59
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.24
LogP ≤ 55.59
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 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 46226945) is 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)c(Cl)n12.
What is the InChIKey of 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is FPTAFUWSKLBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F2N3S/c1-7(2)15-21-20-12-6-9(16)13(14(17)22(12)15)23-11-4-3-8(18)5-10(11)19/h3-7H,1-2H3.
What are the key properties of 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 374.24 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6-(2,4-difluorophenyl)sulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 46226945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).