ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate

C14H14N6O2 — CID 56737296

IUPACethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1
InChIInChI=1S/C14H14N6O2/c1-3-22-14(21)11-4-12(19-6-15-16-7-19)10(2)13(5-11)20-8-17-18-9-20/h4-9H,3H2,1-2H3
InChIKeyKEVYNNMTKHYHGG-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.33
Rot. Bonds4

About ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate

ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate (PubChem CID 56737296) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
PubChem CID56737296
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Nameethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
SMILESCCOC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1
InChIInChI=1S/C14H14N6O2/c1-3-22-14(21)11-4-12(19-6-15-16-7-19)10(2)13(5-11)20-8-17-18-9-20/h4-9H,3H2,1-2H3
InChIKeyKEVYNNMTKHYHGG-UHFFFAOYSA-N
XLogP1.33
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
CID 56737246
ethyl 4-methoxy-3-(1,2,4-triazol-4-yl)benzoate
CID 56737237
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
CID 56737256
ethyl pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
CID 146473667
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
CID 6460869
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 6-cyclopropyl-8-(1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-2-carboxylate
CID 165131953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate (CID 56737296) is ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate is CCOC(=O)c1cc(-n2cnnc2)c(C)c(-n2cnnc2)c1.
What is the InChIKey of ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate?
The InChIKey is KEVYNNMTKHYHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-3-22-14(21)11-4-12(19-6-15-16-7-19)10(2)13(5-11)20-8-17-18-9-20/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate?
ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate has a molecular weight of 298.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 56737296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).