2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C9H9N5OS — CID 106525240

IUPAC2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCn1ccc(-c2noc(CSCC#N)n2)n1
InChIInChI=1S/C9H9N5OS/c1-14-4-2-7(12-14)9-11-8(15-13-9)6-16-5-3-10/h2,4H,5-6H2,1H3
InChIKeyIEKZXECKFYJGSF-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.23
Rot. Bonds4

About 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106525240) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106525240
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCn1ccc(-c2noc(CSCC#N)n2)n1
InChIInChI=1S/C9H9N5OS/c1-14-4-2-7(12-14)9-11-8(15-13-9)6-16-5-3-10/h2,4H,5-6H2,1H3
InChIKeyIEKZXECKFYJGSF-UHFFFAOYSA-N
XLogP1.23
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 103792256
2-methyl-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072184
methyl 2-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474846
4-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65199728
3,3-dimethyl-4-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65196563
5-chloro-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 65197715
2-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 104676934
1,1,1-trifluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65198328
1,1-difluoro-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65197647
N-methyl-1-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65198229
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 65196514

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106525240) is 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is Cn1ccc(-c2noc(CSCC#N)n2)n1.
What is the InChIKey of 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is IEKZXECKFYJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c1-14-4-2-7(12-14)9-11-8(15-13-9)6-16-5-3-10/h2,4H,5-6H2,1H3.
What are the key properties of 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 235.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106525240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).