[4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate

C19H18N4O4 — CID 176730800

IUPAC[4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate
SMILESCCc1n[nH]c(=O)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C19H18N4O4/c1-3-17-21-22-19(25)23(17)20-12-13-9-10-15(16(11-13)26-2)27-18(24)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,22,25)
InChIKeyOXGYZYRFYGMPOH-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.24
Rot. Bonds6

About [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate

[4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate (PubChem CID 176730800) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate
PubChem CID176730800
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name[4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate
SMILESCCc1n[nH]c(=O)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C19H18N4O4/c1-3-17-21-22-19(25)23(17)20-12-13-9-10-15(16(11-13)26-2)27-18(24)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,22,25)
InChIKeyOXGYZYRFYGMPOH-UHFFFAOYSA-N
XLogP2.24
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate (CID 176730800) is [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate is CCc1n[nH]c(=O)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate?
The InChIKey is OXGYZYRFYGMPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-3-17-21-22-19(25)23(17)20-12-13-9-10-15(16(11-13)26-2)27-18(24)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,22,25).
What are the key properties of [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate?
[4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate has a molecular weight of 366.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 176730800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).