N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine

C9H16N4 — CID 62565134

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCn1nc(C)nc1C
InChIInChI=1S/C9H16N4/c1-4-5-10-6-7-13-9(3)11-8(2)12-13/h4,10H,1,5-7H2,2-3H3
InChIKeyCAKSLFNVFRYTKW-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.67
Rot. Bonds5

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine (PubChem CID 62565134) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine
PubChem CID62565134
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCn1nc(C)nc1C
InChIInChI=1S/C9H16N4/c1-4-5-10-6-7-13-9(3)11-8(2)12-13/h4,10H,1,5-7H2,2-3H3
InChIKeyCAKSLFNVFRYTKW-UHFFFAOYSA-N
XLogP0.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine 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 N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine (CID 62565134) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine is C=CCNCCn1nc(C)nc1C.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine?
The InChIKey is CAKSLFNVFRYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-5-10-6-7-13-9(3)11-8(2)12-13/h4,10H,1,5-7H2,2-3H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine has a molecular weight of 180.25 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 62565134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).