ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate

C15H18N4O3 — CID 112535556

IUPACethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2ccc(C)cc2C)nn1
InChIInChI=1S/C15H18N4O3/c1-4-22-14(20)9-19-8-13(17-18-19)16-15(21)12-6-5-10(2)7-11(12)3/h5-8H,4,9H2,1-3H3,(H,16,21)
InChIKeyFSIVQHGDTQBHPU-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate

ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate (PubChem CID 112535556) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate
PubChem CID112535556
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2ccc(C)cc2C)nn1
InChIInChI=1S/C15H18N4O3/c1-4-22-14(20)9-19-8-13(17-18-19)16-15(21)12-6-5-10(2)7-11(12)3/h5-8H,4,9H2,1-3H3,(H,16,21)
InChIKeyFSIVQHGDTQBHPU-UHFFFAOYSA-N
XLogP1.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate
CID 84582602
ethyl 2-[4-[(4-methoxy-3-methylbenzoyl)amino]triazol-1-yl]acetate
CID 112535554
ethyl 2-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]acetate
CID 112535530
2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid
CID 112534382
N-(6-chloropyridazin-3-yl)-2,4-dimethylbenzamide
CID 115608616
2,4-dimethyl-N-(1-methylpyrazol-3-yl)benzamide
CID 19405127
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524316
ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523760
2,4-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284921
ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112530396
ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524242
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate (CID 112535556) is ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate is CCOC(=O)Cn1cc(NC(=O)c2ccc(C)cc2C)nn1.
What is the InChIKey of ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate?
The InChIKey is FSIVQHGDTQBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-22-14(20)9-19-8-13(17-18-19)16-15(21)12-6-5-10(2)7-11(12)3/h5-8H,4,9H2,1-3H3,(H,16,21).
What are the key properties of ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate?
ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate has a molecular weight of 302.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate is sourced from PubChem (CID 112535556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).