(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C17H16N6OS2 — CID 9066428

IUPAC(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)c1
InChIInChI=1S/C17H16N6OS2/c1-10-4-11(2)6-13(5-10)23-17(20-21-22-23)26-9-15(24)14(7-18)16-19-12(3)8-25-16/h4-6,8,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyJMOZQJHCQLRPAY-CQSZACIVSA-N
MW384.49 g/mol
LogP3.01
Rot. Bonds6

About (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 9066428) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID9066428
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)c1
InChIInChI=1S/C17H16N6OS2/c1-10-4-11(2)6-13(5-10)23-17(20-21-22-23)26-9-15(24)14(7-18)16-19-12(3)8-25-16/h4-6,8,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyJMOZQJHCQLRPAY-CQSZACIVSA-N
XLogP3.01
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile 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

(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8941301
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 9064566
(2S)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8944180
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809332
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 858457
(2R)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8951175
(2R)-4-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41257263

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 9066428) is (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1cc(C)cc(-n2nnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)c1.
What is the InChIKey of (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is JMOZQJHCQLRPAY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-10-4-11(2)6-13(5-10)23-17(20-21-22-23)26-9-15(24)14(7-18)16-19-12(3)8-25-16/h4-6,8,14H,9H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 384.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 9066428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).