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

C18H13Cl2N5OS — CID 70685441

IUPAC3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2N5OS/c1-27-18-23-25-15(26)9-14(11-5-7-21-8-6-11)22-17(25)24(18)10-12-3-2-4-13(19)16(12)20/h2-9H,10H2,1H3
InChIKeyIZSDHGXDTMEXJI-UHFFFAOYSA-N
MW418.31 g/mol
LogP4.03
Rot. Bonds4

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

3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70685441) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70685441
Molecular FormulaC18H13Cl2N5OS
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2N5OS/c1-27-18-23-25-15(26)9-14(11-5-7-21-8-6-11)22-17(25)24(18)10-12-3-2-4-13(19)16(12)20/h2-9H,10H2,1H3
InChIKeyIZSDHGXDTMEXJI-UHFFFAOYSA-N
XLogP4.03
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70685441) is 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IZSDHGXDTMEXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c1-27-18-23-25-15(26)9-14(11-5-7-21-8-6-11)22-17(25)24(18)10-12-3-2-4-13(19)16(12)20/h2-9H,10H2,1H3.
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 418.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2-methylsulfanyl-5-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70685441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).