2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C12H12N6O3S2 — CID 164925727

IUPAC2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(CCS(=O)(=O)n3cncn3)c2n1
InChIInChI=1S/C12H12N6O3S2/c1-22-12-14-6-9-2-3-10(19)17(11(9)16-12)4-5-23(20,21)18-8-13-7-15-18/h2-3,6-8H,4-5H2,1H3
InChIKeyWPYRAOIZZBOBNO-UHFFFAOYSA-N
MW352.40 g/mol
LogP-0.02
Rot. Bonds5

About 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925727) has the molecular formula C12H12N6O3S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925727
Molecular FormulaC12H12N6O3S2
Molecular Weight352.40 g/mol
Exact Mass352.04
IUPAC Name2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2ccc(=O)n(CCS(=O)(=O)n3cncn3)c2n1
InChIInChI=1S/C12H12N6O3S2/c1-22-12-14-6-9-2-3-10(19)17(11(9)16-12)4-5-23(20,21)18-8-13-7-15-18/h2-3,6-8H,4-5H2,1H3
InChIKeyWPYRAOIZZBOBNO-UHFFFAOYSA-N
XLogP-0.02
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926304
8-ethyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 10560946
8-[2-(cyclohexylamino)ethyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 130336839
8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 174023673
3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide
CID 164925615
2-methylsulfanyl-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 167190164
2-(cyclopropylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925610
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-(ethoxymethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 164925555
8-(2-fluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 175774512
8-ethyl-6-(2-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 102178580
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 164925722
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926074

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925727) is 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ncc2ccc(=O)n(CCS(=O)(=O)n3cncn3)c2n1.
What is the InChIKey of 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WPYRAOIZZBOBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S2/c1-22-12-14-6-9-2-3-10(19)17(11(9)16-12)4-5-23(20,21)18-8-13-7-15-18/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 352.40 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).