(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate

C18H15N3O3 — CID 8764080

IUPAC(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C18H15N3O3/c1-12-17(20-21(19-12)15-6-4-3-5-7-15)18(23)24-16-10-8-14(9-11-16)13(2)22/h3-11H,1-2H3
InChIKeyNYZNVLHYGVEGHT-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.00
Rot. Bonds4

About (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate

(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 8764080) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID8764080
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C18H15N3O3/c1-12-17(20-21(19-12)15-6-4-3-5-7-15)18(23)24-16-10-8-14(9-11-16)13(2)22/h3-11H,1-2H3
InChIKeyNYZNVLHYGVEGHT-UHFFFAOYSA-N
XLogP3.00
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 8712853
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
5-methyl-2-naphthalen-2-yltriazole-4-carboxylic acid
CID 22268030
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 42983390
5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 174597828
(4-acetylphenyl) 6-methylpyridine-2-carboxylate
CID 31701088
(4-acetylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648489
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46624208
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
5-methyl-2-(4-methylphenyl)triazole-4-carboxylic acid
CID 1476841

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate (CID 8764080) is (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate is CC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3)nc2C)cc1.
What is the InChIKey of (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is NYZNVLHYGVEGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-17(20-21(19-12)15-6-4-3-5-7-15)18(23)24-16-10-8-14(9-11-16)13(2)22/h3-11H,1-2H3.
What are the key properties of (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate?
(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 8764080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).