methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate

C13H13N3O3 — CID 82200544

IUPACmethyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
SMILESCCc1c(C=O)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H13N3O3/c1-3-12-11(8-17)14-15-16(12)10-6-4-5-9(7-10)13(18)19-2/h4-8H,3H2,1-2H3
InChIKeyYYTCFUUEDQDYBU-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate

methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate (PubChem CID 82200544) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
PubChem CID82200544
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
SMILESCCc1c(C=O)nnn1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H13N3O3/c1-3-12-11(8-17)14-15-16(12)10-6-4-5-9(7-10)13(18)19-2/h4-8H,3H2,1-2H3
InChIKeyYYTCFUUEDQDYBU-UHFFFAOYSA-N
XLogP1.43
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82196991
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
N-[3-[4-formyl-5-(2-methylpropyl)triazol-1-yl]phenyl]acetamide
CID 82199338
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate?
The IUPAC name of methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate (CID 82200544) is methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate is CCc1c(C=O)nnn1-c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate?
The InChIKey is YYTCFUUEDQDYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-12-11(8-17)14-15-16(12)10-6-4-5-9(7-10)13(18)19-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate?
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate has a molecular weight of 259.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate is sourced from PubChem (CID 82200544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).