methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate

C12H12FN3O2 — CID 94068964

IUPACmethyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1-c1cccc(F)c1
InChIInChI=1S/C12H12FN3O2/c1-3-10-11(12(17)18-2)14-15-16(10)9-6-4-5-8(13)7-9/h4-7H,3H2,1-2H3
InChIKeyPLAWFFQPWHGYSP-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.76
Rot. Bonds3

About methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate

methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate (PubChem CID 94068964) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
PubChem CID94068964
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Namemethyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1-c1cccc(F)c1
InChIInChI=1S/C12H12FN3O2/c1-3-10-11(12(17)18-2)14-15-16(10)9-6-4-5-8(13)7-9/h4-7H,3H2,1-2H3
InChIKeyPLAWFFQPWHGYSP-UHFFFAOYSA-N
XLogP1.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
1-[5-ethyl-1-(3-methoxyphenyl)triazol-4-yl]propan-1-one
CID 107431322
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 57337677
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
[1-(3-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 56686728
5-ethyl-N-(4-fluorophenyl)-1-phenyltriazole-4-carboxamide
CID 15944151
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
methyl 5-amino-3-(ethylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 102808930
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate (CID 94068964) is methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1-c1cccc(F)c1.
What is the InChIKey of methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate?
The InChIKey is PLAWFFQPWHGYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-10-11(12(17)18-2)14-15-16(10)9-6-4-5-8(13)7-9/h4-7H,3H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate?
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 94068964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).