6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine

C17H20BrN7 — CID 72704707

IUPAC6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Br)cn2nc(/C=C/c3nc(N4CCCC4)n(C)n3)nc2c1C
InChIInChI=1S/C17H20BrN7/c1-11-12(2)16-19-14(22-25(16)10-13(11)18)6-7-15-20-17(23(3)21-15)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyZQWOESYHYIDQLA-VOTSOKGWSA-N
MW402.30 g/mol
LogP3.01
Rot. Bonds3

About 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine

6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 72704707) has the molecular formula C17H20BrN7 and a molecular weight of 402.30 g/mol. Its IUPAC name is 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID72704707
Molecular FormulaC17H20BrN7
Molecular Weight402.30 g/mol
Exact Mass401.10
IUPAC Name6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Br)cn2nc(/C=C/c3nc(N4CCCC4)n(C)n3)nc2c1C
InChIInChI=1S/C17H20BrN7/c1-11-12(2)16-19-14(22-25(16)10-13(11)18)6-7-15-20-17(23(3)21-15)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyZQWOESYHYIDQLA-VOTSOKGWSA-N
XLogP3.01
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 72704707) is 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Br)cn2nc(/C=C/c3nc(N4CCCC4)n(C)n3)nc2c1C.
What is the InChIKey of 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is ZQWOESYHYIDQLA-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20BrN7/c1-11-12(2)16-19-14(22-25(16)10-13(11)18)6-7-15-20-17(23(3)21-15)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine?
6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 402.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 72704707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).