3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine

C14H15FN6OS — CID 86919874

IUPAC3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
SMILESCCc1noc(C(C)Sc2nnc(-c3ccc(F)cc3)n2N)n1
InChIInChI=1S/C14H15FN6OS/c1-3-11-17-13(22-20-11)8(2)23-14-19-18-12(21(14)16)9-4-6-10(15)7-5-9/h4-8H,3,16H2,1-2H3
InChIKeySAJWBBHERLXYPA-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.60
Rot. Bonds5

About 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine

3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine (PubChem CID 86919874) has the molecular formula C14H15FN6OS and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
PubChem CID86919874
Molecular FormulaC14H15FN6OS
Molecular Weight334.38 g/mol
Exact Mass334.10
IUPAC Name3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
SMILESCCc1noc(C(C)Sc2nnc(-c3ccc(F)cc3)n2N)n1
InChIInChI=1S/C14H15FN6OS/c1-3-11-17-13(22-20-11)8(2)23-14-19-18-12(21(14)16)9-4-6-10(15)7-5-9/h4-8H,3,16H2,1-2H3
InChIKeySAJWBBHERLXYPA-UHFFFAOYSA-N
XLogP2.60
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
CID 55552302
3-(furan-2-yl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46567685
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
5-[1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567660
3-ethyl-5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 134052353
5-[1-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 43047137
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972
N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 55574760
5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
CID 55578079
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
5-[(1R)-1-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 25337173

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine (CID 86919874) is 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine is CCc1noc(C(C)Sc2nnc(-c3ccc(F)cc3)n2N)n1.
What is the InChIKey of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is SAJWBBHERLXYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6OS/c1-3-11-17-13(22-20-11)8(2)23-14-19-18-12(21(14)16)9-4-6-10(15)7-5-9/h4-8H,3,16H2,1-2H3.
What are the key properties of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine?
3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 334.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 86919874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).