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

C8H13N5 — CID 174061424

IUPAC3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine
SMILESC=C(N)C=Nc1nc(C)nn1CC
InChIInChI=1S/C8H13N5/c1-4-13-8(10-5-6(2)9)11-7(3)12-13/h5H,2,4,9H2,1,3H3
InChIKeyYUQUMQWPWWWJCE-UHFFFAOYSA-N
MW179.23 g/mol
LogP0.78
Rot. Bonds3

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

3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine (PubChem CID 174061424) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine.

Molecular Properties

Compound Name3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine
PubChem CID174061424
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine
SMILESC=C(N)C=Nc1nc(C)nn1CC
InChIInChI=1S/C8H13N5/c1-4-13-8(10-5-6(2)9)11-7(3)12-13/h5H,2,4,9H2,1,3H3
InChIKeyYUQUMQWPWWWJCE-UHFFFAOYSA-N
XLogP0.78
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine?
The IUPAC name of 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine (CID 174061424) is 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine.
What is the SMILES notation for 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine?
The canonical SMILES for 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine is C=C(N)C=Nc1nc(C)nn1CC.
What is the InChIKey of 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine?
The InChIKey is YUQUMQWPWWWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-4-13-8(10-5-6(2)9)11-7(3)12-13/h5H,2,4,9H2,1,3H3.
What are the key properties of 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine?
3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine has a molecular weight of 179.23 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5-methyl-1,2,4-triazol-3-yl)imino]prop-1-en-2-amine is sourced from PubChem (CID 174061424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).