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

C15H13ClF3N5OS — CID 118594580

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H13ClF3N5OS/c1-9-6-12(25)24-14(21-13(22-24)26-5-4-15(17,18)19)23(9)8-10-2-3-11(16)20-7-10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyPDTHBFHQLMISAY-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.34
Rot. Bonds5

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

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594580) has the molecular formula C15H13ClF3N5OS and a molecular weight of 403.82 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594580
Molecular FormulaC15H13ClF3N5OS
Molecular Weight403.82 g/mol
Exact Mass403.05
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H13ClF3N5OS/c1-9-6-12(25)24-14(21-13(22-24)26-5-4-15(17,18)19)23(9)8-10-2-3-11(16)20-7-10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyPDTHBFHQLMISAY-UHFFFAOYSA-N
XLogP3.34
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 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) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[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-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(SCCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PDTHBFHQLMISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5OS/c1-9-6-12(25)24-14(21-13(22-24)26-5-4-15(17,18)19)23(9)8-10-2-3-11(16)20-7-10/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 403.82 g/mol, XLogP of 3.34, 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-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).