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

C16H19BrClN7 — CID 72705655

IUPAC6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Br)cc(Cl)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C16H19BrClN7/c1-10-11(17)9-12(18)15-19-13(21-25(10)15)5-6-14-20-16(22-23(14)2)24-7-3-4-8-24/h9H,3-8H2,1-2H3
InChIKeyYSHVXPJMAINWHF-UHFFFAOYSA-N
MW424.73 g/mol
LogP2.97
Rot. Bonds4

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

6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 72705655) has the molecular formula C16H19BrClN7 and a molecular weight of 424.73 g/mol. Its IUPAC name is 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID72705655
Molecular FormulaC16H19BrClN7
Molecular Weight424.73 g/mol
Exact Mass423.06
IUPAC Name6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Br)cc(Cl)c2nc(CCc3nc(N4CCCC4)nn3C)nn12
InChIInChI=1S/C16H19BrClN7/c1-10-11(17)9-12(18)15-19-13(21-25(10)15)5-6-14-20-16(22-23(14)2)24-7-3-4-8-24/h9H,3-8H2,1-2H3
InChIKeyYSHVXPJMAINWHF-UHFFFAOYSA-N
XLogP2.97
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 72705655) is 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Br)cc(Cl)c2nc(CCc3nc(N4CCCC4)nn3C)nn12.
What is the InChIKey of 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is YSHVXPJMAINWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN7/c1-10-11(17)9-12(18)15-19-13(21-25(10)15)5-6-14-20-16(22-23(14)2)24-7-3-4-8-24/h9H,3-8H2,1-2H3.
What are the key properties of 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine?
6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 424.73 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 72705655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).