6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

C14H10Cl2FN3OS — CID 2081653

IUPAC6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(CSc2nnc3c(Cl)cc(Cl)cn23)cc1F
InChIInChI=1S/C14H10Cl2FN3OS/c1-21-12-3-2-8(4-11(12)17)7-22-14-19-18-13-10(16)5-9(15)6-20(13)14/h2-6H,7H2,1H3
InChIKeyQGWPXVZWNWNYID-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.48
Rot. Bonds4

About 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 2081653) has the molecular formula C14H10Cl2FN3OS and a molecular weight of 358.23 g/mol. Its IUPAC name is 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID2081653
Molecular FormulaC14H10Cl2FN3OS
Molecular Weight358.23 g/mol
Exact Mass356.99
IUPAC Name6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(CSc2nnc3c(Cl)cc(Cl)cn23)cc1F
InChIInChI=1S/C14H10Cl2FN3OS/c1-21-12-3-2-8(4-11(12)17)7-22-14-19-18-13-10(16)5-9(15)6-20(13)14/h2-6H,7H2,1H3
InChIKeyQGWPXVZWNWNYID-UHFFFAOYSA-N
XLogP4.48
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 2081653) is 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(CSc2nnc3c(Cl)cc(Cl)cn23)cc1F.
What is the InChIKey of 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is QGWPXVZWNWNYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3OS/c1-21-12-3-2-8(4-11(12)17)7-22-14-19-18-13-10(16)5-9(15)6-20(13)14/h2-6H,7H2,1H3.
What are the key properties of 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 358.23 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 2081653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).