3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole

C14H17N3 — CID 137427445

IUPAC3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole
SMILESC=CCCc1nncn1-c1c(C)cccc1C
InChIInChI=1S/C14H17N3/c1-4-5-9-13-16-15-10-17(13)14-11(2)7-6-8-12(14)3/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyFWQXMLYNVJMWCD-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.00
Rot. Bonds4

About 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole

3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole (PubChem CID 137427445) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole
PubChem CID137427445
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole
SMILESC=CCCc1nncn1-c1c(C)cccc1C
InChIInChI=1S/C14H17N3/c1-4-5-9-13-16-15-10-17(13)14-11(2)7-6-8-12(14)3/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyFWQXMLYNVJMWCD-UHFFFAOYSA-N
XLogP3.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole (CID 137427445) is 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole is C=CCCc1nncn1-c1c(C)cccc1C.
What is the InChIKey of 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole?
The InChIKey is FWQXMLYNVJMWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-4-5-9-13-16-15-10-17(13)14-11(2)7-6-8-12(14)3/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole?
3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole has a molecular weight of 227.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 137427445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).