3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile

C15H17N3OS — CID 106525746

IUPAC3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCc1ccc(SCc2noc(CC(C)CC#N)n2)cc1
InChIInChI=1S/C15H17N3OS/c1-11-3-5-13(6-4-11)20-10-14-17-15(19-18-14)9-12(2)7-8-16/h3-6,12H,7,9-10H2,1-2H3
InChIKeyQCKRBDFYUPFHDN-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.76
Rot. Bonds6

About 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile

3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106525746) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106525746
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCc1ccc(SCc2noc(CC(C)CC#N)n2)cc1
InChIInChI=1S/C15H17N3OS/c1-11-3-5-13(6-4-11)20-10-14-17-15(19-18-14)9-12(2)7-8-16/h3-6,12H,7,9-10H2,1-2H3
InChIKeyQCKRBDFYUPFHDN-UHFFFAOYSA-N
XLogP3.76
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
N-ethyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66066337
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063970
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79192141
3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524476
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106525746) is 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile is Cc1ccc(SCc2noc(CC(C)CC#N)n2)cc1.
What is the InChIKey of 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is QCKRBDFYUPFHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-3-5-13(6-4-11)20-10-14-17-15(19-18-14)9-12(2)7-8-16/h3-6,12H,7,9-10H2,1-2H3.
What are the key properties of 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 287.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106525746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).