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

C14H16FN3O3 — CID 103105463

IUPACethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCO)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3/c1-2-21-14(20)12-13(10-4-6-11(15)7-5-10)18(17-16-12)8-3-9-19/h4-7,19H,2-3,8-9H2,1H3
InChIKeyOHMZTDMIJNSBSM-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.64
Rot. Bonds6

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

ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate (PubChem CID 103105463) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
PubChem CID103105463
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nameethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCO)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3/c1-2-21-14(20)12-13(10-4-6-11(15)7-5-10)18(17-16-12)8-3-9-19/h4-7,19H,2-3,8-9H2,1H3
InChIKeyOHMZTDMIJNSBSM-UHFFFAOYSA-N
XLogP1.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 1-(2,2-difluoroethyl)-5-(4-fluorophenyl)triazole-4-carboxylate
CID 103105468
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
[5-(4-fluorophenyl)-1-heptyltriazol-4-yl]methanol
CID 82208048

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate (CID 103105463) is ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCO)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate?
The InChIKey is OHMZTDMIJNSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-2-21-14(20)12-13(10-4-6-11(15)7-5-10)18(17-16-12)8-3-9-19/h4-7,19H,2-3,8-9H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate?
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate is sourced from PubChem (CID 103105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).