3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C14H9BrN4 — CID 105392813

IUPAC3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(Cc3cccc(Br)c3)n2c1
InChIInChI=1S/C14H9BrN4/c15-12-3-1-2-10(6-12)7-14-18-17-13-5-4-11(8-16)9-19(13)14/h1-6,9H,7H2
InChIKeyUJUBPBQZZDPUPK-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.95
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 105392813) 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-6-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID105392813
Molecular FormulaC14H9BrN4
Molecular Weight313.16 g/mol
Exact Mass312.00
IUPAC Name3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(Cc3cccc(Br)c3)n2c1
InChIInChI=1S/C14H9BrN4/c15-12-3-1-2-10(6-12)7-14-18-17-13-5-4-11(8-16)9-19(13)14/h1-6,9H,7H2
InChIKeyUJUBPBQZZDPUPK-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-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392548
3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
CID 105393209
3-(3-bromophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392633
3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392508
3-[(2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392560
3-[(3-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-ol
CID 117139567
6-methyl-3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117139519
4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 10689441
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 62539041
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline
CID 65349371
3-[(4-bromophenyl)methyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117139685

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 105392813) is 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(Cc3cccc(Br)c3)n2c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is UJUBPBQZZDPUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4/c15-12-3-1-2-10(6-12)7-14-18-17-13-5-4-11(8-16)9-19(13)14/h1-6,9H,7H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[(3-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-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-6-carbonitrile is sourced from PubChem (CID 105392813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).