4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C20H16N6OS2 — CID 46572992

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCc1cc(C)n2nc(SCC(=O)C(C#N)c3nc(-c4ccccc4)cs3)nc2n1
InChIInChI=1S/C20H16N6OS2/c1-12-8-13(2)26-19(22-12)24-20(25-26)29-11-17(27)15(9-21)18-23-16(10-28-18)14-6-4-3-5-7-14/h3-8,10,15H,11H2,1-2H3
InChIKeySKTOHNPFTNUFPH-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.83
Rot. Bonds6

About 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 46572992) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
PubChem CID46572992
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCc1cc(C)n2nc(SCC(=O)C(C#N)c3nc(-c4ccccc4)cs3)nc2n1
InChIInChI=1S/C20H16N6OS2/c1-12-8-13(2)26-19(22-12)24-20(25-26)29-11-17(27)15(9-21)18-23-16(10-28-18)14-6-4-3-5-7-14/h3-8,10,15H,11H2,1-2H3
InChIKeySKTOHNPFTNUFPH-UHFFFAOYSA-N
XLogP3.83
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile with MolForge

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Related Compounds

4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 134010528
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CID 2587051
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
4-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55536140
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 55479429
(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
5,7-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26913407
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573113
(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8951417
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 46572992) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is Cc1cc(C)n2nc(SCC(=O)C(C#N)c3nc(-c4ccccc4)cs3)nc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is SKTOHNPFTNUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS2/c1-12-8-13(2)26-19(22-12)24-20(25-26)29-11-17(27)15(9-21)18-23-16(10-28-18)14-6-4-3-5-7-14/h3-8,10,15H,11H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 420.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 46572992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).