propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate

C15H19N3O3 — CID 82195625

IUPACpropyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nnc(CO)c2CC)cc1
InChIInChI=1S/C15H19N3O3/c1-3-9-21-15(20)11-5-7-12(8-6-11)18-14(4-2)13(10-19)16-17-18/h5-8,19H,3-4,9-10H2,1-2H3
InChIKeyFVAIKXCUBQJXHW-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.89
Rot. Bonds6

About propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate

propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate (PubChem CID 82195625) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
PubChem CID82195625
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namepropyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nnc(CO)c2CC)cc1
InChIInChI=1S/C15H19N3O3/c1-3-9-21-15(20)11-5-7-12(8-6-11)18-14(4-2)13(10-19)16-17-18/h5-8,19H,3-4,9-10H2,1-2H3
InChIKeyFVAIKXCUBQJXHW-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

propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
CID 82195645
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]methanol
CID 82197597
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
[1-(4-fluorophenyl)-5-propyltriazol-4-yl]methanol
CID 56686734
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
5-methyl-1-(4-propoxycarbonylphenyl)pyrazole-3-carboxylic acid
CID 82361649
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
The IUPAC name of propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate (CID 82195625) is propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
The canonical SMILES for propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate is CCCOC(=O)c1ccc(-n2nnc(CO)c2CC)cc1.
What is the InChIKey of propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
The InChIKey is FVAIKXCUBQJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-9-21-15(20)11-5-7-12(8-6-11)18-14(4-2)13(10-19)16-17-18/h5-8,19H,3-4,9-10H2,1-2H3.
What are the key properties of propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate?
propyl 4-[5-ethyl-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 propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 82195625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).