ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate

C19H18N4O3 — CID 42063924

IUPACethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)16-7-9-17(10-8-16)22-18(24)15-5-3-14(4-6-15)11-23-13-20-12-21-23/h3-10,12-13H,2,11H2,1H3,(H,22,24)
InChIKeyRZALMGSHFQIDDK-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.76
Rot. Bonds6

About ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate

ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate (PubChem CID 42063924) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
PubChem CID42063924
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-19(25)16-7-9-17(10-8-16)22-18(24)15-5-3-14(4-6-15)11-23-13-20-12-21-23/h3-10,12-13H,2,11H2,1H3,(H,22,24)
InChIKeyRZALMGSHFQIDDK-UHFFFAOYSA-N
XLogP2.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
4-(tetrazol-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 31957653
N-[4-(tetrazol-1-yl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038170
N-(3-iodo-4-methylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24590803
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 30873270
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 43073180
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate (CID 42063924) is ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate?
The InChIKey is RZALMGSHFQIDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-19(25)16-7-9-17(10-8-16)22-18(24)15-5-3-14(4-6-15)11-23-13-20-12-21-23/h3-10,12-13H,2,11H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate?
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 42063924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).