1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole

C8H9N3 — CID 126758914

IUPAC1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole
SMILESC=C/C=C\n1ncnc1C=C
InChIInChI=1S/C8H9N3/c1-3-5-6-11-8(4-2)9-7-10-11/h3-7H,1-2H2/b6-5-
InChIKeyPIGIXTAEBXZNDY-WAYWQWQTSA-N
MW147.18 g/mol
LogP1.58
Rot. Bonds3

About 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole

1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole (PubChem CID 126758914) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole
PubChem CID126758914
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole
SMILESC=C/C=C\n1ncnc1C=C
InChIInChI=1S/C8H9N3/c1-3-5-6-11-8(4-2)9-7-10-11/h3-7H,1-2H2/b6-5-
InChIKeyPIGIXTAEBXZNDY-WAYWQWQTSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.58
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

1-Ethenyl-3-methyl-1,2,4-triazole
CID 13739249
1-Ethenyl-5-methyl-1H-1,2,4-triazole
CID 13739250
1-Vinyl-1,2,4-triazole-acrylonitrile
CID 129880152
lithium 5H-[1,2,4]triazolo[1,5-a]pyridin-5-ide
CID 134971062
5H-pyrrolo[1,2-b][1,2,4]triazole
CID 22630677
7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 54002540
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954
3-Methyl-1-(2-methylprop-1-enyl)-1,2,4-triazole
CID 58503812
CID 59806643
CID 59806643
6-ethenyl-5H-[1,2,4]triazolo[1,5-c]pyrimidine
CID 68709462

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole (CID 126758914) is 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole is C=C/C=C\n1ncnc1C=C.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole?
The InChIKey is PIGIXTAEBXZNDY-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H9N3/c1-3-5-6-11-8(4-2)9-7-10-11/h3-7H,1-2H2/b6-5-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole?
1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole has a molecular weight of 147.18 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1,2,4-triazole is sourced from PubChem (CID 126758914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).