methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate

C13H16N4O2 — CID 82200585

IUPACmethyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
SMILESCCc1c(CN)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H16N4O2/c1-3-12-11(8-14)15-16-17(12)10-6-4-5-9(7-10)13(18)19-2/h4-7H,3,8,14H2,1-2H3
InChIKeyUKJNUIGTYBUFLO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.08
Rot. Bonds4

About methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate

methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate (PubChem CID 82200585) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
PubChem CID82200585
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
SMILESCCc1c(CN)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H16N4O2/c1-3-12-11(8-14)15-16-17(12)10-6-4-5-9(7-10)13(18)19-2/h4-7H,3,8,14H2,1-2H3
InChIKeyUKJNUIGTYBUFLO-UHFFFAOYSA-N
XLogP1.08
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
CID 82200566
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
CID 94939721
[5-ethyl-1-(4-phenoxyphenyl)triazol-4-yl]methanamine
CID 82198492
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate (CID 82200585) is methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate is CCc1c(CN)nnn1-c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate?
The InChIKey is UKJNUIGTYBUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-12-11(8-14)15-16-17(12)10-6-4-5-9(7-10)13(18)19-2/h4-7H,3,8,14H2,1-2H3.
What are the key properties of methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate?
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate has a molecular weight of 260.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate is sourced from PubChem (CID 82200585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).