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

C13H15N3O3 — CID 82195646

IUPACpropyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-7-19-13(18)10-3-5-12(6-4-10)16-8-11(9-17)14-15-16/h3-6,8,17H,2,7,9H2,1H3
InChIKeyRJEMERPAFMLRAO-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.33
Rot. Bonds5

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

propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate (PubChem CID 82195646) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
PubChem CID82195646
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namepropyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-7-19-13(18)10-3-5-12(6-4-10)16-8-11(9-17)14-15-16/h3-6,8,17H,2,7,9H2,1H3
InChIKeyRJEMERPAFMLRAO-UHFFFAOYSA-N
XLogP1.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-propylphenyl)triazol-4-yl]methanol
CID 59667719
ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
CID 139205006
propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195625
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
ethane;[2-[4-(4-ethyltriazol-1-yl)phenyl]-2-oxoethyl] carbamate
CID 142311805
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
CID 82195645
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
5-[4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 82195503

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate?
The IUPAC name of propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate (CID 82195646) is propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate?
The canonical SMILES for propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate is CCCOC(=O)c1ccc(-n2cc(CO)nn2)cc1.
What is the InChIKey of propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate?
The InChIKey is RJEMERPAFMLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-7-19-13(18)10-3-5-12(6-4-10)16-8-11(9-17)14-15-16/h3-6,8,17H,2,7,9H2,1H3.
What are the key properties of propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate?
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate has a molecular weight of 261.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 82195646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).