but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate

C14H15N3O2 — CID 71971497

IUPACbut-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCC=CCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C14H15N3O2/c1-3-4-9-19-14(18)12-7-5-11(6-8-12)13-15-10(2)16-17-13/h3-8H,9H2,1-2H3,(H,15,16,17)
InChIKeyRPEVPKDZPGKELF-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.51
Rot. Bonds4

About but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate

but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate (PubChem CID 71971497) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namebut-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
PubChem CID71971497
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namebut-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate
SMILESCC=CCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C14H15N3O2/c1-3-4-9-19-14(18)12-7-5-11(6-8-12)13-15-10(2)16-17-13/h3-8H,9H2,1-2H3,(H,15,16,17)
InChIKeyRPEVPKDZPGKELF-UHFFFAOYSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid
CID 66699828
but-2-enyl 3-acetamido-4-methylbenzoate
CID 103598384
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
2-oxoethyl 4-methylbenzoate
CID 58288903
4-[4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenoxy]benzamide
CID 56548127
3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate (CID 71971497) is but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate is CC=CCOC(=O)c1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
The InChIKey is RPEVPKDZPGKELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-4-9-19-14(18)12-7-5-11(6-8-12)13-15-10(2)16-17-13/h3-8H,9H2,1-2H3,(H,15,16,17).
What are the key properties of but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate?
but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 71971497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).