5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole

C7H9N3O — CID 135303222

IUPAC5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole
SMILESC=CC(=C)c1nc(OC)n[nH]1
InChIInChI=1S/C7H9N3O/c1-4-5(2)6-8-7(11-3)10-9-6/h4H,1-2H2,3H3,(H,8,9,10)
InChIKeyUZJPTDRTEUSHBR-UHFFFAOYSA-N
MW151.17 g/mol
LogP1.01
Rot. Bonds3

About 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole

5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole (PubChem CID 135303222) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole
PubChem CID135303222
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole
SMILESC=CC(=C)c1nc(OC)n[nH]1
InChIInChI=1S/C7H9N3O/c1-4-5(2)6-8-7(11-3)10-9-6/h4H,1-2H2,3H3,(H,8,9,10)
InChIKeyUZJPTDRTEUSHBR-UHFFFAOYSA-N
XLogP1.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole?
The IUPAC name of 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole (CID 135303222) is 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole?
The canonical SMILES for 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole is C=CC(=C)c1nc(OC)n[nH]1.
What is the InChIKey of 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole?
The InChIKey is UZJPTDRTEUSHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-4-5(2)6-8-7(11-3)10-9-6/h4H,1-2H2,3H3,(H,8,9,10).
What are the key properties of 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole?
5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole has a molecular weight of 151.17 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-3-methoxy-1H-1,2,4-triazole is sourced from PubChem (CID 135303222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).