5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile

C19H14BrN5 — CID 45029475

IUPAC5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILESCc1nnc2c(C#N)c(-c3cccn3C)cc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C19H14BrN5/c1-12-22-23-19-16(11-21)15(17-4-3-9-24(17)2)10-18(25(12)19)13-5-7-14(20)8-6-13/h3-10H,1-2H3
InChIKeyYHWXQJBMDPOAMF-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.34
Rot. Bonds2

About 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile

5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (PubChem CID 45029475) has the molecular formula C19H14BrN5 and a molecular weight of 392.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
PubChem CID45029475
Molecular FormulaC19H14BrN5
Molecular Weight392.26 g/mol
Exact Mass391.04
IUPAC Name5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILESCc1nnc2c(C#N)c(-c3cccn3C)cc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C19H14BrN5/c1-12-22-23-19-16(11-21)15(17-4-3-9-24(17)2)10-18(25(12)19)13-5-7-14(20)8-6-13/h3-10H,1-2H3
InChIKeyYHWXQJBMDPOAMF-UHFFFAOYSA-N
XLogP4.34
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The IUPAC name of 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (CID 45029475) is 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.
What is the SMILES notation for 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The canonical SMILES for 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is Cc1nnc2c(C#N)c(-c3cccn3C)cc(-c3ccc(Br)cc3)n12.
What is the InChIKey of 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The InChIKey is YHWXQJBMDPOAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5/c1-12-22-23-19-16(11-21)15(17-4-3-9-24(17)2)10-18(25(12)19)13-5-7-14(20)8-6-13/h3-10H,1-2H3.
What are the key properties of 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile has a molecular weight of 392.26 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-methyl-7-(1-methylpyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is sourced from PubChem (CID 45029475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).