propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate

C15H20N4O3 — CID 82195645

IUPACpropyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nnc(CN)c2COC)cc1
InChIInChI=1S/C15H20N4O3/c1-3-8-22-15(20)11-4-6-12(7-5-11)19-14(10-21-2)13(9-16)17-18-19/h4-7H,3,8-10,16H2,1-2H3
InChIKeyCTPUVOWTYYIUOH-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.44
Rot. Bonds7

About propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate

propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate (PubChem CID 82195645) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
PubChem CID82195645
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Namepropyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nnc(CN)c2COC)cc1
InChIInChI=1S/C15H20N4O3/c1-3-8-22-15(20)11-4-6-12(7-5-11)19-14(10-21-2)13(9-16)17-18-19/h4-7H,3,8-10,16H2,1-2H3
InChIKeyCTPUVOWTYYIUOH-UHFFFAOYSA-N
XLogP1.44
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195625
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
CID 94939721
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
propyl 4-hydroxybenzoate
CID 66683808
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
[1-(4-chlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82200808
5-methyl-1-(4-propoxycarbonylphenyl)pyrazole-3-carboxylic acid
CID 82361649

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate?
The IUPAC name of propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate (CID 82195645) is propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate?
The canonical SMILES for propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate is CCCOC(=O)c1ccc(-n2nnc(CN)c2COC)cc1.
What is the InChIKey of propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate?
The InChIKey is CTPUVOWTYYIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-3-8-22-15(20)11-4-6-12(7-5-11)19-14(10-21-2)13(9-16)17-18-19/h4-7H,3,8-10,16H2,1-2H3.
What are the key properties of propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate?
propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate has a molecular weight of 304.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(aminomethyl)-5-(methoxymethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 82195645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).