methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate

C13H14N4O2 — CID 760472

IUPACmethyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=Nn2c(C)nnc2C)cc1
InChIInChI=1S/C13H14N4O2/c1-9-15-16-10(2)17(9)14-8-11-4-6-12(7-5-11)13(18)19-3/h4-8H,1-3H3
InChIKeyHRSXOELBGAQFIQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.56
Rot. Bonds3

About methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate

methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate (PubChem CID 760472) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
PubChem CID760472
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namemethyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=Nn2c(C)nnc2C)cc1
InChIInChI=1S/C13H14N4O2/c1-9-15-16-10(2)17(9)14-8-11-4-6-12(7-5-11)13(18)19-3/h4-8H,1-3H3
InChIKeyHRSXOELBGAQFIQ-UHFFFAOYSA-N
XLogP1.56
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]benzoate
CID 9024468
(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 5337680
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 726906
methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 6858900
methyl 4-[[3-(3-phenyl-1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 1402874
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 4776080
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
methyl 4-[(E)-[(4-methoxycarbonylphenyl)-[(E)-(4-methoxycarbonylphenyl)methylideneamino]methyl]iminomethyl]benzoate
CID 53473073

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate (CID 760472) is methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate is COC(=O)c1ccc(C=Nn2c(C)nnc2C)cc1.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate?
The InChIKey is HRSXOELBGAQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-15-16-10(2)17(9)14-8-11-4-6-12(7-5-11)13(18)19-3/h4-8H,1-3H3.
What are the key properties of methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate?
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate has a molecular weight of 258.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate is sourced from PubChem (CID 760472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).