1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol

C14H13ClFN5O2 — CID 136573702

IUPAC1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2nc(Cc3ccc(F)cc3Cl)no2)nn1
InChIInChI=1S/C14H13ClFN5O2/c1-8(22)12-6-21(20-18-12)7-14-17-13(19-23-14)4-9-2-3-10(16)5-11(9)15/h2-3,5-6,8,22H,4,7H2,1H3
InChIKeyJDGOFJKTDXOZIJ-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.15
Rot. Bonds5

About 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol

1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol (PubChem CID 136573702) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
PubChem CID136573702
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC Name1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2nc(Cc3ccc(F)cc3Cl)no2)nn1
InChIInChI=1S/C14H13ClFN5O2/c1-8(22)12-6-21(20-18-12)7-14-17-13(19-23-14)4-9-2-3-10(16)5-11(9)15/h2-3,5-6,8,22H,4,7H2,1H3
InChIKeyJDGOFJKTDXOZIJ-UHFFFAOYSA-N
XLogP2.15
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol with MolForge

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Related Compounds

1-[1-[[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
CID 136573700
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157675
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81449381
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 81448430
1-[1-[(2-chloro-6-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 81444206
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol (CID 136573702) is 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol is CC(O)c1cn(Cc2nc(Cc3ccc(F)cc3Cl)no2)nn1.
What is the InChIKey of 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol?
The InChIKey is JDGOFJKTDXOZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c1-8(22)12-6-21(20-18-12)7-14-17-13(19-23-14)4-9-2-3-10(16)5-11(9)15/h2-3,5-6,8,22H,4,7H2,1H3.
What are the key properties of 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol?
1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol has a molecular weight of 337.74 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 136573702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).