butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate

C16H19N3O3 — CID 82201521

IUPACbutyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(C(C)=O)c2C)c1
InChIInChI=1S/C16H19N3O3/c1-4-5-9-22-16(21)13-7-6-8-14(10-13)19-11(2)15(12(3)20)17-18-19/h6-8,10H,4-5,9H2,1-3H3
InChIKeyQRIAHHKUZPCNLC-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.74
Rot. Bonds6

About butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate

butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate (PubChem CID 82201521) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
PubChem CID82201521
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namebutyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(C(C)=O)c2C)c1
InChIInChI=1S/C16H19N3O3/c1-4-5-9-22-16(21)13-7-6-8-14(10-13)19-11(2)15(12(3)20)17-18-19/h6-8,10H,4-5,9H2,1-3H3
InChIKeyQRIAHHKUZPCNLC-UHFFFAOYSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
butyl 3-carbamoylbenzoate
CID 112725414
propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
CID 82200637
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate?
The IUPAC name of butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate (CID 82201521) is butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate.
What is the SMILES notation for butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate?
The canonical SMILES for butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate is CCCCOC(=O)c1cccc(-n2nnc(C(C)=O)c2C)c1.
What is the InChIKey of butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate?
The InChIKey is QRIAHHKUZPCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-5-9-22-16(21)13-7-6-8-14(10-13)19-11(2)15(12(3)20)17-18-19/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate?
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate is sourced from PubChem (CID 82201521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).