2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C14H14FN3OS — CID 106525403

IUPAC2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCC(C)(c1ccc(F)cc1)c1noc(CSCC#N)n1
InChIInChI=1S/C14H14FN3OS/c1-14(2,10-3-5-11(15)6-4-10)13-17-12(19-18-13)9-20-8-7-16/h3-6H,8-9H2,1-2H3
InChIKeyFNECIXDCDYXUTL-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.29
Rot. Bonds5

About 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106525403) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106525403
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCC(C)(c1ccc(F)cc1)c1noc(CSCC#N)n1
InChIInChI=1S/C14H14FN3OS/c1-14(2,10-3-5-11(15)6-4-10)13-17-12(19-18-13)9-20-8-7-16/h3-6H,8-9H2,1-2H3
InChIKeyFNECIXDCDYXUTL-UHFFFAOYSA-N
XLogP3.29
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 45870020
3-[(4-Fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 71855929
3-Benzyl-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 72000842
2-(diethylamino)ethyl (5Z)-3-benzyl-N-hydroxy-1,2,4-oxadiazole-5-carboximidothioate
CID 135789937
1,2,4-Oxadiazole, 5-methyl-3-(phenylmethyl)-
CID 12481940
5-Methyl-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 126517190
5-Tert-butyl-3-[(2-fluorophenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 45822947
3-Ethyl-5-[1-(4-fluorophenyl)ethylsulfonylmethyl]-1,2,4-oxadiazole
CID 53530691
5-Ethyl-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole
CID 137984008
(3R)-3-[3-[1-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 164642610
2-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetonitrile
CID 21098283
3-[(2-Fluorophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 21132314

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106525403) is 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is CC(C)(c1ccc(F)cc1)c1noc(CSCC#N)n1.
What is the InChIKey of 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is FNECIXDCDYXUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-14(2,10-3-5-11(15)6-4-10)13-17-12(19-18-13)9-20-8-7-16/h3-6H,8-9H2,1-2H3.
What are the key properties of 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106525403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).