2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate

C14H15N3O2 — CID 71988301

IUPAC2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESC=C(C)COC(=O)c1ccc(-n2cncn2)cc1C
InChIInChI=1S/C14H15N3O2/c1-10(2)7-19-14(18)13-5-4-12(6-11(13)3)17-9-15-8-16-17/h4-6,8-9H,1,7H2,2-3H3
InChIKeyAYRWTLWJMKJNPI-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.31
Rot. Bonds4

About 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate

2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 71988301) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID71988301
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate
SMILESC=C(C)COC(=O)c1ccc(-n2cncn2)cc1C
InChIInChI=1S/C14H15N3O2/c1-10(2)7-19-14(18)13-5-4-12(6-11(13)3)17-9-15-8-16-17/h4-6,8-9H,1,7H2,2-3H3
InChIKeyAYRWTLWJMKJNPI-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate (CID 71988301) is 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate is C=C(C)COC(=O)c1ccc(-n2cncn2)cc1C.
What is the InChIKey of 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is AYRWTLWJMKJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(2)7-19-14(18)13-5-4-12(6-11(13)3)17-9-15-8-16-17/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate?
2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-methyl-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 71988301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).