1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole

C8H11N3 — CID 143148586

IUPAC1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
SMILESC=C/C(=C\C)Cn1cncn1
InChIInChI=1S/C8H11N3/c1-3-8(4-2)5-11-7-9-6-10-11/h3-4,6-7H,1,5H2,2H3/b8-4+
InChIKeyXZWJLMVCOLENIP-XBXARRHUSA-N
MW149.20 g/mol
LogP1.41
Rot. Bonds3

About 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole

1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole (PubChem CID 143148586) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
PubChem CID143148586
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
SMILESC=C/C(=C\C)Cn1cncn1
InChIInChI=1S/C8H11N3/c1-3-8(4-2)5-11-7-9-6-10-11/h3-4,6-7H,1,5H2,2H3/b8-4+
InChIKeyXZWJLMVCOLENIP-XBXARRHUSA-N
XLogP1.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-2-prop-2-enyl-3-(1,2,4-triazol-1-ylmethyl)pent-3-en-1-ol
CID 89416432
N'-hydroxy-2-(1,2,4-triazol-1-yl)ethanimidamide
CID 6285578
(2S)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59990743
1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 12760574
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-hydroxyazanium chloride
CID 137238686
(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88747139
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 103769453
1,2,4-triazol-1-ylmethylsilane
CID 123456022
1,2,4-triazol-1-ylmethylphosphane
CID 67877171
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88748640

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
The IUPAC name of 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole (CID 143148586) is 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole is C=C/C(=C\C)Cn1cncn1.
What is the InChIKey of 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
The InChIKey is XZWJLMVCOLENIP-XBXARRHUSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-8(4-2)5-11-7-9-6-10-11/h3-4,6-7H,1,5H2,2H3/b8-4+.
What are the key properties of 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole?
1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole has a molecular weight of 149.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole is sourced from PubChem (CID 143148586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).