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

C13H13FN6O — CID 114420021

IUPAC1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2noc(-c3ccc(F)cc3)n2)nn1
InChIInChI=1S/C13H13FN6O/c1-8(15)11-6-20(19-17-11)7-12-16-13(21-18-12)9-2-4-10(14)5-3-9/h2-6,8H,7,15H2,1H3
InChIKeyZRCISIWYXNTNPN-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.54
Rot. Bonds4

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

1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine (PubChem CID 114420021) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
PubChem CID114420021
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC Name1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2noc(-c3ccc(F)cc3)n2)nn1
InChIInChI=1S/C13H13FN6O/c1-8(15)11-6-20(19-17-11)7-12-16-13(21-18-12)9-2-4-10(14)5-3-9/h2-6,8H,7,15H2,1H3
InChIKeyZRCISIWYXNTNPN-UHFFFAOYSA-N
XLogP1.54
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114419523
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227723
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,2,4-oxadiazole
CID 81449143
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 81449374
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420018
1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227525
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 81448567
1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine
CID 106228706
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66217891
2-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanol
CID 62401525
1-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160986
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine (CID 114420021) is 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2noc(-c3ccc(F)cc3)n2)nn1.
What is the InChIKey of 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine?
The InChIKey is ZRCISIWYXNTNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c1-8(15)11-6-20(19-17-11)7-12-16-13(21-18-12)9-2-4-10(14)5-3-9/h2-6,8H,7,15H2,1H3.
What are the key properties of 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine?
1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine has a molecular weight of 288.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114420021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).