ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate

C14H15N3O3 — CID 82201484

IUPACethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nnc(C(C)=O)c2C)cc1
InChIInChI=1S/C14H15N3O3/c1-4-20-14(19)11-5-7-12(8-6-11)17-9(2)13(10(3)18)15-16-17/h5-8H,4H2,1-3H3
InChIKeyYATDYMPAJYLEEU-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate

ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate (PubChem CID 82201484) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
PubChem CID82201484
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nnc(C(C)=O)c2C)cc1
InChIInChI=1S/C14H15N3O3/c1-4-20-14(19)11-5-7-12(8-6-11)17-9(2)13(10(3)18)15-16-17/h5-8H,4H2,1-3H3
InChIKeyYATDYMPAJYLEEU-UHFFFAOYSA-N
XLogP1.96
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
CID 163168044
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82227969
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate (CID 82201484) is ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2nnc(C(C)=O)c2C)cc1.
What is the InChIKey of ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate?
The InChIKey is YATDYMPAJYLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-4-20-14(19)11-5-7-12(8-6-11)17-9(2)13(10(3)18)15-16-17/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate?
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate has a molecular weight of 273.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate is sourced from PubChem (CID 82201484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).