2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C14H13N3OS — CID 106850712

IUPAC2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCCSc1ccc(-c2noc(C3CC3C#N)n2)cc1
InChIInChI=1S/C14H13N3OS/c1-2-19-11-5-3-9(4-6-11)13-16-14(18-17-13)12-7-10(12)8-15/h3-6,10,12H,2,7H2,1H3
InChIKeyAKDHEHLDVSILAY-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.48
Rot. Bonds4

About 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106850712) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106850712
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCCSc1ccc(-c2noc(C3CC3C#N)n2)cc1
InChIInChI=1S/C14H13N3OS/c1-2-19-11-5-3-9(4-6-11)13-16-14(18-17-13)12-7-10(12)8-15/h3-6,10,12H,2,7H2,1H3
InChIKeyAKDHEHLDVSILAY-UHFFFAOYSA-N
XLogP3.48
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylsulfanylphenyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106847582
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 106850005
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054
[2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 106847644
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523988
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526792
2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525348
2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523670
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524414
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524281
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 136770990

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106850712) is 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is CCSc1ccc(-c2noc(C3CC3C#N)n2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is AKDHEHLDVSILAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-2-19-11-5-3-9(4-6-11)13-16-14(18-17-13)12-7-10(12)8-15/h3-6,10,12H,2,7H2,1H3.
What are the key properties of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106850712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).