4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C11H10ClN5OS2 — CID 118594572

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3cnc(Cl)s3)c(C)cc(=O)n2n1
InChIInChI=1S/C11H10ClN5OS2/c1-6-3-8(18)17-11(14-10(15-17)19-2)16(6)5-7-4-13-9(12)20-7/h3-4H,5H2,1-2H3
InChIKeyCZWSBUCAWNZHHS-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.08
Rot. Bonds3

About 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594572) has the molecular formula C11H10ClN5OS2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594572
Molecular FormulaC11H10ClN5OS2
Molecular Weight327.82 g/mol
Exact Mass327.00
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3cnc(Cl)s3)c(C)cc(=O)n2n1
InChIInChI=1S/C11H10ClN5OS2/c1-6-3-8(18)17-11(14-10(15-17)19-2)16(6)5-7-4-13-9(12)20-7/h3-4H,5H2,1-2H3
InChIKeyCZWSBUCAWNZHHS-UHFFFAOYSA-N
XLogP2.08
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594854
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 118594686
5-methyl-2-methylsulfanyl-4-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594828
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594580
2-(6-chloro-3-pyridinyl)-2-(5-methyl-2-methylsulfanyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetonitrile
CID 118594893
(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
CID 118594663
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
CID 123921806
4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118589452
4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594592
[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate
CID 118594640
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylquinoxalin-2-one
CID 79765497
6-benzyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594560

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594572) is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cc3cnc(Cl)s3)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CZWSBUCAWNZHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5OS2/c1-6-3-8(18)17-11(14-10(15-17)19-2)16(6)5-7-4-13-9(12)20-7/h3-4H,5H2,1-2H3.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 327.82 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).