butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate

C15H19N3O3 — CID 82200494

IUPACbutyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(CO)c2C)c1
InChIInChI=1S/C15H19N3O3/c1-3-4-8-21-15(20)12-6-5-7-13(9-12)18-11(2)14(10-19)16-17-18/h5-7,9,19H,3-4,8,10H2,1-2H3
InChIKeyRSQBOJKFQKUZMD-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.02
Rot. Bonds6

About butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate

butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate (PubChem CID 82200494) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
PubChem CID82200494
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namebutyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-n2nnc(CO)c2C)c1
InChIInChI=1S/C15H19N3O3/c1-3-4-8-21-15(20)12-6-5-7-13(9-12)18-11(2)14(10-19)16-17-18/h5-7,9,19H,3-4,8,10H2,1-2H3
InChIKeyRSQBOJKFQKUZMD-UHFFFAOYSA-N
XLogP2.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
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-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
butyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760296
butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
butyl 3-carbamoylbenzoate
CID 112725414
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
heptadecyl 3-methylbenzoate
CID 530478

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate?
The IUPAC name of butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate (CID 82200494) is butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate.
What is the SMILES notation for butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate?
The canonical SMILES for butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate is CCCCOC(=O)c1cccc(-n2nnc(CO)c2C)c1.
What is the InChIKey of butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate?
The InChIKey is RSQBOJKFQKUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-4-8-21-15(20)12-6-5-7-13(9-12)18-11(2)14(10-19)16-17-18/h5-7,9,19H,3-4,8,10H2,1-2H3.
What are the key properties of butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate?
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate has a molecular weight of 289.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate is sourced from PubChem (CID 82200494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).