(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine

C8H12N4 — CID 144691488

IUPAC(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1nc(C)nn1C
InChIInChI=1S/C8H12N4/c1-4-7(9)5-8-10-6(2)11-12(8)3/h4-5H,1,9H2,2-3H3/b7-5+
InChIKeyYWFQPYVUWJCPGH-FNORWQNLSA-N
MW164.21 g/mol
LogP0.61
Rot. Bonds2

About (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine

(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine (PubChem CID 144691488) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine
PubChem CID144691488
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1nc(C)nn1C
InChIInChI=1S/C8H12N4/c1-4-7(9)5-8-10-6(2)11-12(8)3/h4-5H,1,9H2,2-3H3/b7-5+
InChIKeyYWFQPYVUWJCPGH-FNORWQNLSA-N
XLogP0.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
5-methyl-1-[(2Z)-penta-2,4-dien-2-yl]-1,2,4-triazole
CID 135246435
1,5-Bis(ethenyl)-1,2,4-triazol-3-amine;ethane
CID 143819261
5-ethenyl-3-methyl-1-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 144122648
(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine;ethane
CID 144691487
ethane;1-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 145412658
4-(3,5-Dimethyl-1,2,4-triazol-1-yl)-6-ethenyl-2-methyl-1,4-dihydropyrimidine
CID 145558948
(1E,3Z,5Z)-1-(3-methyl-1,2,4-triazol-1-yl)hepta-1,3,5-trien-1-amine
CID 146491798
1-[(1Z)-3-aminobuta-1,3-dienyl]-5-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
CID 148687835
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3,5-dimethyl-1,2,4-triazole
CID 153554069
Ethane;5-ethenyl-1-prop-1-en-2-yl-1,2,4-triazole
CID 153554091

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine (CID 144691488) is (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine is C=C/C(N)=C\c1nc(C)nn1C.
What is the InChIKey of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine?
The InChIKey is YWFQPYVUWJCPGH-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12N4/c1-4-7(9)5-8-10-6(2)11-12(8)3/h4-5H,1,9H2,2-3H3/b7-5+.
What are the key properties of (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine?
(1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine has a molecular weight of 164.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,5-dimethyl-1,2,4-triazol-3-yl)buta-1,3-dien-2-amine is sourced from PubChem (CID 144691488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).