N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine

C8H14N4 — CID 62563308

IUPACN-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine
SMILESC=CCNCC(C)n1cncn1
InChIInChI=1S/C8H14N4/c1-3-4-9-5-8(2)12-7-10-6-11-12/h3,6-9H,1,4-5H2,2H3
InChIKeyCPOHBNHOBQQXDK-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.61
Rot. Bonds5

About N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine

N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 62563308) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID62563308
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC NameN-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine
SMILESC=CCNCC(C)n1cncn1
InChIInChI=1S/C8H14N4/c1-3-4-9-5-8(2)12-7-10-6-11-12/h3,6-9H,1,4-5H2,2H3
InChIKeyCPOHBNHOBQQXDK-UHFFFAOYSA-N
XLogP0.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.61
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-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine (CID 62563308) is N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine is C=CCNCC(C)n1cncn1.
What is the InChIKey of N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is CPOHBNHOBQQXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-3-4-9-5-8(2)12-7-10-6-11-12/h3,6-9H,1,4-5H2,2H3.
What are the key properties of N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine?
N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 166.23 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-2-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 62563308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).