3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

C14H9BrN4O — CID 105392943

IUPAC3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESCOc1ccc(-c2nnc3cc(C#N)ccn23)cc1Br
InChIInChI=1S/C14H9BrN4O/c1-20-12-3-2-10(7-11(12)15)14-18-17-13-6-9(8-16)4-5-19(13)14/h2-7H,1H3
InChIKeyZEPQMWXYJCBBEM-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.04
Rot. Bonds2

About 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (PubChem CID 105392943) has the molecular formula C14H9BrN4O and a molecular weight of 329.16 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
PubChem CID105392943
Molecular FormulaC14H9BrN4O
Molecular Weight329.16 g/mol
Exact Mass328.00
IUPAC Name3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESCOc1ccc(-c2nnc3cc(C#N)ccn23)cc1Br
InChIInChI=1S/C14H9BrN4O/c1-20-12-3-2-10(7-11(12)15)14-18-17-13-6-9(8-16)4-5-19(13)14/h2-7H,1H3
InChIKeyZEPQMWXYJCBBEM-UHFFFAOYSA-N
XLogP3.04
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393137
3-(3-chloro-4-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 103217881
3-(4,5-dibromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393103
3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105392928
3-(5-cyano-2-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393065
3-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 55267420
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 139230149
3-(2,2,3,3-tetramethylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393074
2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
CID 107813659
3-(3-bromo-4-methoxyphenyl)-4-(2,3,4,5,6-pentamethylphenyl)-1,2,4-triazole
CID 58947341
3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393209
4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile
CID 106951390

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (CID 105392943) is 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is COc1ccc(-c2nnc3cc(C#N)ccn23)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The InChIKey is ZEPQMWXYJCBBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O/c1-20-12-3-2-10(7-11(12)15)14-18-17-13-6-9(8-16)4-5-19(13)14/h2-7H,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile has a molecular weight of 329.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is sourced from PubChem (CID 105392943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).