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

C20H15ClF3N5OS — CID 118594562

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCc3cccc(C(F)(F)F)c3)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClF3N5OS/c1-12-7-17(30)29-19(28(12)10-14-5-6-16(21)25-9-14)26-18(27-29)31-11-13-3-2-4-15(8-13)20(22,23)24/h2-9H,10-11H2,1H3
InChIKeyLQEDRYUHEJGCJC-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.61
Rot. Bonds5

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

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594562) has the molecular formula C20H15ClF3N5OS and a molecular weight of 465.89 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594562
Molecular FormulaC20H15ClF3N5OS
Molecular Weight465.89 g/mol
Exact Mass465.06
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCc3cccc(C(F)(F)F)c3)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClF3N5OS/c1-12-7-17(30)29-19(28(12)10-14-5-6-16(21)25-9-14)26-18(27-29)31-11-13-3-2-4-15(8-13)20(22,23)24/h2-9H,10-11H2,1H3
InChIKeyLQEDRYUHEJGCJC-UHFFFAOYSA-N
XLogP4.61
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.61
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]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[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]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594562) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(SCc3cccc(C(F)(F)F)c3)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LQEDRYUHEJGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5OS/c1-12-7-17(30)29-19(28(12)10-14-5-6-16(21)25-9-14)26-18(27-29)31-11-13-3-2-4-15(8-13)20(22,23)24/h2-9H,10-11H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 465.89 g/mol, XLogP of 4.61, 5 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]-5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).