1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole

C9H12N4 — CID 80686951

IUPAC1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole
SMILESCn1cnc(CCn2cccc2)n1
InChIInChI=1S/C9H12N4/c1-12-8-10-9(11-12)4-7-13-5-2-3-6-13/h2-3,5-6,8H,4,7H2,1H3
InChIKeyWYRGXZPHKIKYMG-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.86
Rot. Bonds3

About 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole

1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole (PubChem CID 80686951) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole
PubChem CID80686951
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole
SMILESCn1cnc(CCn2cccc2)n1
InChIInChI=1S/C9H12N4/c1-12-8-10-9(11-12)4-7-13-5-2-3-6-13/h2-3,5-6,8H,4,7H2,1H3
InChIKeyWYRGXZPHKIKYMG-UHFFFAOYSA-N
XLogP0.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole (CID 80686951) is 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole is Cn1cnc(CCn2cccc2)n1.
What is the InChIKey of 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole?
The InChIKey is WYRGXZPHKIKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-12-8-10-9(11-12)4-7-13-5-2-3-6-13/h2-3,5-6,8H,4,7H2,1H3.
What are the key properties of 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole?
1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole has a molecular weight of 176.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-pyrrol-1-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 80686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).