N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine

C9H14N4 — CID 13325786

IUPACN-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine
SMILESC=CCN(CC=C)Cn1cncn1
InChIInChI=1S/C9H14N4/c1-3-5-12(6-4-2)9-13-8-10-7-11-13/h3-4,7-8H,1-2,5-6,9H2
InChIKeyKZDXSQIYJDMNFR-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.91
Rot. Bonds6

About N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine

N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine (PubChem CID 13325786) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine
PubChem CID13325786
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC NameN-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine
SMILESC=CCN(CC=C)Cn1cncn1
InChIInChI=1S/C9H14N4/c1-3-5-12(6-4-2)9-13-8-10-7-11-13/h3-4,7-8H,1-2,5-6,9H2
InChIKeyKZDXSQIYJDMNFR-UHFFFAOYSA-N
XLogP0.91
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine (CID 13325786) is N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine is C=CCN(CC=C)Cn1cncn1.
What is the InChIKey of N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine?
The InChIKey is KZDXSQIYJDMNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-3-5-12(6-4-2)9-13-8-10-7-11-13/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine?
N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine has a molecular weight of 178.24 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 13325786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).