methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate

C14H16FN3O2S — CID 103105909

IUPACmethyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCSc1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2S/c1-3-12-13(14(19)20-2)16-17-18(12)8-9-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyBEFRBVPNCSAGGR-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.56
Rot. Bonds6

About methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate

methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate (PubChem CID 103105909) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
PubChem CID103105909
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Namemethyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CCSc1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2S/c1-3-12-13(14(19)20-2)16-17-18(12)8-9-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyBEFRBVPNCSAGGR-UHFFFAOYSA-N
XLogP2.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
CID 103105875
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105740
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
CID 103105931

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate (CID 103105909) is methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CCSc1ccc(F)cc1.
What is the InChIKey of methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate?
The InChIKey is BEFRBVPNCSAGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-3-12-13(14(19)20-2)16-17-18(12)8-9-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate?
methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate is sourced from PubChem (CID 103105909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).