3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane

C15H21ClN2OS — CID 143701901

IUPAC3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
SMILESCC(C)C.CSCc1nc(-c2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C11H11ClN2OS.C4H10/c1-7-3-4-8(5-9(7)12)11-13-10(6-16-2)15-14-11;1-4(2)3/h3-5H,6H2,1-2H3;4H,1-3H3
InChIKeyUXIVBLQOZAIWHL-UHFFFAOYSA-N
MW312.87 g/mol
LogP5.22
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane

3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane (PubChem CID 143701901) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
PubChem CID143701901
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
SMILESCC(C)C.CSCc1nc(-c2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C11H11ClN2OS.C4H10/c1-7-3-4-8(5-9(7)12)11-13-10(6-16-2)15-14-11;1-4(2)3/h3-5H,6H2,1-2H3;4H,1-3H3
InChIKeyUXIVBLQOZAIWHL-UHFFFAOYSA-N
XLogP5.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
CID 91320388
5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 931247
N-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83288169
4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
3-(3-bromophenyl)-5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazole
CID 8895295
(2S)-2-[[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 164632458
N-(3-chloro-4-methylphenyl)-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylbenzenesulfonamide
CID 46365775

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane (CID 143701901) is 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane is CC(C)C.CSCc1nc(-c2ccc(C)c(Cl)c2)no1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane?
The InChIKey is UXIVBLQOZAIWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS.C4H10/c1-7-3-4-8(5-9(7)12)11-13-10(6-16-2)15-14-11;1-4(2)3/h3-5H,6H2,1-2H3;4H,1-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane?
3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane has a molecular weight of 312.87 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane is sourced from PubChem (CID 143701901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).