3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole

C9H11N3 — CID 142875293

IUPAC3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC=C/C=C\c1nncn1/C=C\C
InChIInChI=1S/C9H11N3/c1-3-5-6-9-11-10-8-12(9)7-4-2/h3-8H,1H2,2H3/b6-5-,7-4-
InChIKeyFIUVDBIGHBGVBU-RNPBPNGMSA-N
MW161.21 g/mol
LogP1.97
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole

3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole (PubChem CID 142875293) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole
PubChem CID142875293
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC=C/C=C\c1nncn1/C=C\C
InChIInChI=1S/C9H11N3/c1-3-5-6-9-11-10-8-12(9)7-4-2/h3-8H,1H2,2H3/b6-5-,7-4-
InChIKeyFIUVDBIGHBGVBU-RNPBPNGMSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.97
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

lithium 5H-[1,2,4]triazolo[1,5-a]pyridin-5-ide
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4-Ethenyl-3-methyl-4H-1,2,4-triazole
CID 14545259
5H-pyrrolo[2,1-c][1,2,4]triazole
CID 22630679
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
CID 59806643
CID 59806643
CID 59806670
CID 59806670
6-ethenyl-5H-[1,2,4]triazolo[1,5-c]pyrimidine
CID 68709462
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 89145136

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole (CID 142875293) is 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole is C=C/C=C\c1nncn1/C=C\C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole?
The InChIKey is FIUVDBIGHBGVBU-RNPBPNGMSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-5-6-9-11-10-8-12(9)7-4-2/h3-8H,1H2,2H3/b6-5-,7-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole?
3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 142875293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).