3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile

C9H10N6O — CID 106526041

IUPAC3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(-c2cn[nH]n2)no1
InChIInChI=1S/C9H10N6O/c1-6(2-3-10)4-8-12-9(14-16-8)7-5-11-15-13-7/h5-6H,2,4H2,1H3,(H,11,13,15)
InChIKeyXXGLYOPIUWHPLN-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.95
Rot. Bonds4

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

3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106526041) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106526041
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(-c2cn[nH]n2)no1
InChIInChI=1S/C9H10N6O/c1-6(2-3-10)4-8-12-9(14-16-8)7-5-11-15-13-7/h5-6H,2,4H2,1H3,(H,11,13,15)
InChIKeyXXGLYOPIUWHPLN-UHFFFAOYSA-N
XLogP0.95
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072867
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
3-methyl-4-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106526020
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
3-methyl-4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106527591
3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525746
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106526041) is 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile is CC(CC#N)Cc1nc(-c2cn[nH]n2)no1.
What is the InChIKey of 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is XXGLYOPIUWHPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-6(2-3-10)4-8-12-9(14-16-8)7-5-11-15-13-7/h5-6H,2,4H2,1H3,(H,11,13,15).
What are the key properties of 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 218.22 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106526041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).