methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate

C13H14FN3O2 — CID 94068960

IUPACmethyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1-c1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-3-6-11-12(13(18)19-2)15-16-17(11)10-8-5-4-7-9(10)14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyLQIRRUXTHQACFR-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.15
Rot. Bonds4

About methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate

methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate (PubChem CID 94068960) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate
PubChem CID94068960
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Namemethyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1-c1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-3-6-11-12(13(18)19-2)15-16-17(11)10-8-5-4-7-9(10)14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyLQIRRUXTHQACFR-UHFFFAOYSA-N
XLogP2.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 82196453
N-(2-fluorophenyl)-1-phenyl-5-propyltriazole-4-carboxamide
CID 17015504
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
[5-ethyl-1-(2-fluorophenyl)triazol-4-yl]methanol
CID 56686714
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
methyl 4-fluoro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxylate
CID 67363585
methyl 5-amino-3-(ethylamino)-1-(2-fluorophenyl)pyrazole-4-carboxylate
CID 102808285
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
1-(2-fluorophenyl)-N-methoxy-N,5-dimethyltriazole-4-carboxamide
CID 134518690
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate (CID 94068960) is methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1-c1ccccc1F.
What is the InChIKey of methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate?
The InChIKey is LQIRRUXTHQACFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-6-11-12(13(18)19-2)15-16-17(11)10-8-5-4-7-9(10)14/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate?
methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 94068960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).