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

C16H14N6OS2 — CID 8941301

IUPAC(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1ccc(-n2nnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C16H14N6OS2/c1-10-3-5-12(6-4-10)22-16(19-20-21-22)25-9-14(23)13(7-17)15-18-11(2)8-24-15/h3-6,8,13H,9H2,1-2H3/t13-/m1/s1
InChIKeyJPWDXNLXPKUPKF-CYBMUJFWSA-N
MW370.46 g/mol
LogP2.70
Rot. Bonds6

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

(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8941301) has the molecular formula C16H14N6OS2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID8941301
Molecular FormulaC16H14N6OS2
Molecular Weight370.46 g/mol
Exact Mass370.07
IUPAC Name(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1ccc(-n2nnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C16H14N6OS2/c1-10-3-5-12(6-4-10)22-16(19-20-21-22)25-9-14(23)13(7-17)15-18-11(2)8-24-15/h3-6,8,13H,9H2,1-2H3/t13-/m1/s1
InChIKeyJPWDXNLXPKUPKF-CYBMUJFWSA-N
XLogP2.70
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 9064566
(2R)-4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9066428
(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-[[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-[(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
(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
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(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
(2R)-4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 30803812
4-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43054813

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8941301) is (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1ccc(-n2nnnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1.
What is the InChIKey of (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is JPWDXNLXPKUPKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14N6OS2/c1-10-3-5-12(6-4-10)22-16(19-20-21-22)25-9-14(23)13(7-17)15-18-11(2)8-24-15/h3-6,8,13H,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 370.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8941301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).