5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile

C14H14ClN3O2S — CID 112785931

IUPAC5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
SMILESN#CCCCCSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H14ClN3O2S/c15-11-4-6-12(7-5-11)19-10-13-17-18-14(20-13)21-9-3-1-2-8-16/h4-7H,1-3,9-10H2
InChIKeyJTHHQOKSCLSPAL-UHFFFAOYSA-N
MW323.81 g/mol
LogP4.09
Rot. Bonds8

About 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile

5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile (PubChem CID 112785931) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
PubChem CID112785931
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile
SMILESN#CCCCCSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H14ClN3O2S/c15-11-4-6-12(7-5-11)19-10-13-17-18-14(20-13)21-9-3-1-2-8-16/h4-7H,1-3,9-10H2
InChIKeyJTHHQOKSCLSPAL-UHFFFAOYSA-N
XLogP4.09
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-[(4-chlorophenoxy)methyl]-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 55323791
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
2-[(4-chlorophenoxy)methyl]-5-[2-(3-ethylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112785968
3-chloro-6-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133331545
N-butyl-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78763983
2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole
CID 60558751
1-(azepan-1-yl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3631317
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55602952
2-(4-chlorophenoxy)sulfanyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 141471112

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile (CID 112785931) is 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile is N#CCCCCSc1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
The InChIKey is JTHHQOKSCLSPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-11-4-6-12(7-5-11)19-10-13-17-18-14(20-13)21-9-3-1-2-8-16/h4-7H,1-3,9-10H2.
What are the key properties of 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile?
5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile has a molecular weight of 323.81 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 112785931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).