6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

C13H11ClF3IN6 — CID 165415126

IUPAC6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(I)nn3C)nn12
InChIInChI=1S/C13H11ClF3IN6/c1-6-8(14)5-7(13(15,16)17)11-19-9(21-24(6)11)3-4-10-20-12(18)22-23(10)2/h5H,3-4H2,1-2H3
InChIKeyLJLNEDFJQCJPOE-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.23
Rot. Bonds3

About 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 165415126) has the molecular formula C13H11ClF3IN6 and a molecular weight of 470.62 g/mol. Its IUPAC name is 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID165415126
Molecular FormulaC13H11ClF3IN6
Molecular Weight470.62 g/mol
Exact Mass469.97
IUPAC Name6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(I)nn3C)nn12
InChIInChI=1S/C13H11ClF3IN6/c1-6-8(14)5-7(13(15,16)17)11-19-9(21-24(6)11)3-4-10-20-12(18)22-23(10)2/h5H,3-4H2,1-2H3
InChIKeyLJLNEDFJQCJPOE-UHFFFAOYSA-N
XLogP3.23
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 165415126) is 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(I)nn3C)nn12.
What is the InChIKey of 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is LJLNEDFJQCJPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3IN6/c1-6-8(14)5-7(13(15,16)17)11-19-9(21-24(6)11)3-4-10-20-12(18)22-23(10)2/h5H,3-4H2,1-2H3.
What are the key properties of 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 470.62 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(5-iodo-2-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 165415126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).