ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate

C19H18N4O3 — CID 172704900

IUPACethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O3/c1-3-26-19(25)14-9-11-16(12-10-14)23-21-13(2)17(22-23)18(24)20-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,20,24)
InChIKeyDLKRUCTWIPWVOE-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate

ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate (PubChem CID 172704900) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
PubChem CID172704900
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O3/c1-3-26-19(25)14-9-11-16(12-10-14)23-21-13(2)17(22-23)18(24)20-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,20,24)
InChIKeyDLKRUCTWIPWVOE-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-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

N-[4-(diethoxyphosphorylmethyl)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 3827368
N-[4-(carbamoylamino)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 33151610
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 4-[[1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
CID 24825050
N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
5-methyl-2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 17435427
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 51999347
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267693
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate (CID 172704900) is ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C)c(C(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate?
The InChIKey is DLKRUCTWIPWVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-26-19(25)14-9-11-16(12-10-14)23-21-13(2)17(22-23)18(24)20-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,20,24).
What are the key properties of ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate?
ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate has a molecular weight of 350.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-5-(phenylcarbamoyl)triazol-2-yl]benzoate is sourced from PubChem (CID 172704900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).