2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde

C8H12N4O — CID 83875440

IUPAC2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(N2CCCC2)nc1C=O
InChIInChI=1S/C8H12N4O/c1-11-7(6-13)9-8(10-11)12-4-2-3-5-12/h6H,2-5H2,1H3
InChIKeyQAXZIKLLGHMKTE-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.23
Rot. Bonds2

About 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde

2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83875440) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID83875440
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(N2CCCC2)nc1C=O
InChIInChI=1S/C8H12N4O/c1-11-7(6-13)9-8(10-11)12-4-2-3-5-12/h6H,2-5H2,1H3
InChIKeyQAXZIKLLGHMKTE-UHFFFAOYSA-N
XLogP0.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazole-3-carbaldehyde
CID 82418579
3-(pyrrolidin-1-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 90016405
2-(2,2-Difluoroethyl)-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
CID 90017694
3-(3,3-Difluoropyrrolidin-1-yl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 90026716
2-(2-Fluoropropyl)-1,2,4-triazole-3-carbaldehyde
CID 84650522
2-(3-Fluorobutyl)-1,2,4-triazole-3-carbaldehyde
CID 84654026
2-(3-Fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde
CID 84660039
(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
CID 142514992
4-propyl-4H-1,2,4-triazole-3-carbaldehyde
CID 22938686

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (CID 83875440) is 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is Cn1nc(N2CCCC2)nc1C=O.
What is the InChIKey of 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is QAXZIKLLGHMKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-11-7(6-13)9-8(10-11)12-4-2-3-5-12/h6H,2-5H2,1H3.
What are the key properties of 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83875440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).