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

C7H12N4 — CID 143046272

IUPACN-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCn1cnnc1
InChIInChI=1S/C7H12N4/c1-2-3-8-4-5-11-6-9-10-7-11/h2,6-8H,1,3-5H2
InChIKeyXUOCFFCHJOOBLN-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.05
Rot. Bonds5

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

N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine (PubChem CID 143046272) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine
PubChem CID143046272
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC NameN-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCn1cnnc1
InChIInChI=1S/C7H12N4/c1-2-3-8-4-5-11-6-9-10-7-11/h2,6-8H,1,3-5H2
InChIKeyXUOCFFCHJOOBLN-UHFFFAOYSA-N
XLogP0.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.05
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine (CID 143046272) is N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine is C=CCNCCn1cnnc1.
What is the InChIKey of N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine?
The InChIKey is XUOCFFCHJOOBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c1-2-3-8-4-5-11-6-9-10-7-11/h2,6-8H,1,3-5H2.
What are the key properties of N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine?
N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine has a molecular weight of 152.20 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-4-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 143046272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).