1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

C13H23N5 — CID 70759094

IUPAC1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCC(C)=CCN1CCN(CCn2cncn2)CC1
InChIInChI=1S/C13H23N5/c1-13(2)3-4-16-5-7-17(8-6-16)9-10-18-12-14-11-15-18/h3,11-12H,4-10H2,1-2H3
InChIKeyOBYCITSYOGEPBW-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.86
Rot. Bonds5

About 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (PubChem CID 70759094) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
PubChem CID70759094
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCC(C)=CCN1CCN(CCn2cncn2)CC1
InChIInChI=1S/C13H23N5/c1-13(2)3-4-16-5-7-17(8-6-16)9-10-18-12-14-11-15-18/h3,11-12H,4-10H2,1-2H3
InChIKeyOBYCITSYOGEPBW-UHFFFAOYSA-N
XLogP0.86
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine 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-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (CID 70759094) is 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is CC(C)=CCN1CCN(CCn2cncn2)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The InChIKey is OBYCITSYOGEPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-13(2)3-4-16-5-7-17(8-6-16)9-10-18-12-14-11-15-18/h3,11-12H,4-10H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine has a molecular weight of 249.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 70759094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).