3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole

C8H11N3 — CID 89145136

IUPAC3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C(C)/C=C\n1cnnc1C
InChIInChI=1S/C8H11N3/c1-7(2)4-5-11-6-9-10-8(11)3/h4-6H,1H2,2-3H3/b5-4-
InChIKeyTZFVNDYBKQDOMB-PLNGDYQASA-N
MW149.20 g/mol
LogP1.63
Rot. Bonds2

About 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole

3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 89145136) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
PubChem CID89145136
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C(C)/C=C\n1cnnc1C
InChIInChI=1S/C8H11N3/c1-7(2)4-5-11-6-9-10-8(11)3/h4-6H,1H2,2-3H3/b5-4-
InChIKeyTZFVNDYBKQDOMB-PLNGDYQASA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole (CID 89145136) is 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole is C=C(C)/C=C\n1cnnc1C.
What is the InChIKey of 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is TZFVNDYBKQDOMB-PLNGDYQASA-N. The full InChI is InChI=1S/C8H11N3/c1-7(2)4-5-11-6-9-10-8(11)3/h4-6H,1H2,2-3H3/b5-4-.
What are the key properties of 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole?
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 149.20 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 89145136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).