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

C15H19N3O3 — CID 82200548

IUPACmethyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
SMILESCCCCc1c(CO)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H19N3O3/c1-3-4-8-14-13(10-19)16-17-18(14)12-7-5-6-11(9-12)15(20)21-2/h5-7,9,19H,3-4,8,10H2,1-2H3
InChIKeyHUFBXNVKONVYRU-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.89
Rot. Bonds6

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

methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate (PubChem CID 82200548) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
PubChem CID82200548
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
SMILESCCCCc1c(CO)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H19N3O3/c1-3-4-8-14-13(10-19)16-17-18(14)12-7-5-6-11(9-12)15(20)21-2/h5-7,9,19H,3-4,8,10H2,1-2H3
InChIKeyHUFBXNVKONVYRU-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
CID 82200566
[5-butyl-1-(4-fluorophenyl)triazol-4-yl]methanol
CID 82196737
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
[5-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 82196453
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate (CID 82200548) is methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate is CCCCc1c(CO)nnn1-c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
The InChIKey is HUFBXNVKONVYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-4-8-14-13(10-19)16-17-18(14)12-7-5-6-11(9-12)15(20)21-2/h5-7,9,19H,3-4,8,10H2,1-2H3.
What are the key properties of methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate has a molecular weight of 289.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 82200548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).