3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate

C14H15N3O2 — CID 86782167

IUPAC3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCC(C)=CCOC(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H15N3O2/c1-11(2)8-9-19-14(18)13-15-10-17(16-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyOXDZOIODGQUPDH-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.39
Rot. Bonds4

About 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate

3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 86782167) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID86782167
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate
SMILESCC(C)=CCOC(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H15N3O2/c1-11(2)8-9-19-14(18)13-15-10-17(16-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyOXDZOIODGQUPDH-UHFFFAOYSA-N
XLogP2.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate (CID 86782167) is 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate is CC(C)=CCOC(=O)c1ncn(-c2ccccc2)n1.
What is the InChIKey of 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is OXDZOIODGQUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-11(2)8-9-19-14(18)13-15-10-17(16-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate?
3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 1-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 86782167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).