2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile

C12H12N4OS — CID 113385548

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCc2nc(C)no2)c1C#N
InChIInChI=1S/C12H12N4OS/c1-8-15-12(17-16-8)7-14-10-4-3-5-11(18-2)9(10)6-13/h3-5,14H,7H2,1-2H3
InChIKeyIBRNGUNDTBEVBG-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.58
Rot. Bonds4

About 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile (PubChem CID 113385548) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile
PubChem CID113385548
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NCc2nc(C)no2)c1C#N
InChIInChI=1S/C12H12N4OS/c1-8-15-12(17-16-8)7-14-10-4-3-5-11(18-2)9(10)6-13/h3-5,14H,7H2,1-2H3
InChIKeyIBRNGUNDTBEVBG-UHFFFAOYSA-N
XLogP2.58
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile (CID 113385548) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile is CSc1cccc(NCc2nc(C)no2)c1C#N.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile?
The InChIKey is IBRNGUNDTBEVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-8-15-12(17-16-8)7-14-10-4-3-5-11(18-2)9(10)6-13/h3-5,14H,7H2,1-2H3.
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile has a molecular weight of 260.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113385548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).