3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

C14H9BrN4 — CID 105393209

IUPAC3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESN#Cc1ccn2c(Cc3cccc(Br)c3)nnc2c1
InChIInChI=1S/C14H9BrN4/c15-12-3-1-2-10(6-12)7-13-17-18-14-8-11(9-16)4-5-19(13)14/h1-6,8H,7H2
InChIKeyCGTYQPQUWZPQCU-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.95
Rot. Bonds2

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

3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (PubChem CID 105393209) has the molecular formula C14H9BrN4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
PubChem CID105393209
Molecular FormulaC14H9BrN4
Molecular Weight313.16 g/mol
Exact Mass312.00
IUPAC Name3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
SMILESN#Cc1ccn2c(Cc3cccc(Br)c3)nnc2c1
InChIInChI=1S/C14H9BrN4/c15-12-3-1-2-10(6-12)7-13-17-18-14-8-11(9-16)4-5-19(13)14/h1-6,8H,7H2
InChIKeyCGTYQPQUWZPQCU-UHFFFAOYSA-N
XLogP2.95
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392813
3-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 55267420
3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105392928
3-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 114040622
3-[(3-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392548
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
3-[[7-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]phenol
CID 117143369
3-(3-bromo-5-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393186
3-thiophen-2-yl-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393133
3-(4,5-dibromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393103
3-[(3-bromophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586456
3-(3-bromo-4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105392943

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The IUPAC name of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (CID 105393209) is 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is N#Cc1ccn2c(Cc3cccc(Br)c3)nnc2c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
The InChIKey is CGTYQPQUWZPQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4/c15-12-3-1-2-10(6-12)7-13-17-18-14-8-11(9-16)4-5-19(13)14/h1-6,8H,7H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?
3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile has a molecular weight of 313.16 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is sourced from PubChem (CID 105393209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).