4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H12ClN5O2S — CID 118594610

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cn(Cc2ccc(Cl)nc2)c2nc(S(C)=O)nn2c1=O
InChIInChI=1S/C13H12ClN5O2S/c1-8-6-18(7-9-3-4-10(14)15-5-9)13-16-12(22(2)21)17-19(13)11(8)20/h3-6H,7H2,1-2H3
InChIKeyHTGGQYBLGDQIAC-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.03
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594610) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594610
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cn(Cc2ccc(Cl)nc2)c2nc(S(C)=O)nn2c1=O
InChIInChI=1S/C13H12ClN5O2S/c1-8-6-18(7-9-3-4-10(14)15-5-9)13-16-12(22(2)21)17-19(13)11(8)20/h3-6H,7H2,1-2H3
InChIKeyHTGGQYBLGDQIAC-UHFFFAOYSA-N
XLogP1.03
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594610) is 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cn(Cc2ccc(Cl)nc2)c2nc(S(C)=O)nn2c1=O.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HTGGQYBLGDQIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c1-8-6-18(7-9-3-4-10(14)15-5-9)13-16-12(22(2)21)17-19(13)11(8)20/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 337.79 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-6-methyl-2-methylsulfinyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).