butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate

C17H21N3O3 — CID 94939992

IUPACbutyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(C=O)c2C(C)C)c1
InChIInChI=1S/C17H21N3O3/c1-4-5-9-23-17(22)13-7-6-8-14(10-13)20-16(12(2)3)15(11-21)18-19-20/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyXYIWCZWSMCEQPG-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.16
Rot. Bonds7

About butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate

butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate (PubChem CID 94939992) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
PubChem CID94939992
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namebutyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(C=O)c2C(C)C)c1
InChIInChI=1S/C17H21N3O3/c1-4-5-9-23-17(22)13-7-6-8-14(10-13)20-16(12(2)3)15(11-21)18-19-20/h6-8,10-12H,4-5,9H2,1-3H3
InChIKeyXYIWCZWSMCEQPG-UHFFFAOYSA-N
XLogP3.16
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
CID 82200518
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate?
The IUPAC name of butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate (CID 94939992) is butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate.
What is the SMILES notation for butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate?
The canonical SMILES for butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate is CCCCOC(=O)c1cccc(-n2nnc(C=O)c2C(C)C)c1.
What is the InChIKey of butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate?
The InChIKey is XYIWCZWSMCEQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-5-9-23-17(22)13-7-6-8-14(10-13)20-16(12(2)3)15(11-21)18-19-20/h6-8,10-12H,4-5,9H2,1-3H3.
What are the key properties of butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate?
butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate has a molecular weight of 315.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate is sourced from PubChem (CID 94939992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).