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

C7H9N3 — CID 130374264

IUPAC3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole
SMILESC=C/C=C\c1n[nH]c(C)n1
InChIInChI=1S/C7H9N3/c1-3-4-5-7-8-6(2)9-10-7/h3-5H,1H2,2H3,(H,8,9,10)/b5-4-
InChIKeyFDMPBLLAPLJBEY-PLNGDYQASA-N
MW135.17 g/mol
LogP1.31
Rot. Bonds2

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

3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 130374264) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole
PubChem CID130374264
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole
SMILESC=C/C=C\c1n[nH]c(C)n1
InChIInChI=1S/C7H9N3/c1-3-4-5-7-8-6(2)9-10-7/h3-5H,1H2,2H3,(H,8,9,10)/b5-4-
InChIKeyFDMPBLLAPLJBEY-PLNGDYQASA-N
XLogP1.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole (CID 130374264) is 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole is C=C/C=C\c1n[nH]c(C)n1.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is FDMPBLLAPLJBEY-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9N3/c1-3-4-5-7-8-6(2)9-10-7/h3-5H,1H2,2H3,(H,8,9,10)/b5-4-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole?
3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 135.17 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 130374264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).