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

C16H15ClF3N5OS — CID 118594564

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCCCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H15ClF3N5OS/c1-10-7-13(26)25-15(24(10)9-11-3-4-12(17)21-8-11)22-14(23-25)27-6-2-5-16(18,19)20/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyGTPGYOYWSVKHKG-UHFFFAOYSA-N
MW417.84 g/mol
LogP3.73
Rot. Bonds6

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

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594564) has the molecular formula C16H15ClF3N5OS and a molecular weight of 417.84 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594564
Molecular FormulaC16H15ClF3N5OS
Molecular Weight417.84 g/mol
Exact Mass417.06
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCCCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H15ClF3N5OS/c1-10-7-13(26)25-15(24(10)9-11-3-4-12(17)21-8-11)22-14(23-25)27-6-2-5-16(18,19)20/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyGTPGYOYWSVKHKG-UHFFFAOYSA-N
XLogP3.73
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594564) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[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-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(SCCCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GTPGYOYWSVKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5OS/c1-10-7-13(26)25-15(24(10)9-11-3-4-12(17)21-8-11)22-14(23-25)27-6-2-5-16(18,19)20/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 417.84 g/mol, XLogP of 3.73, 6 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-(4,4,4-trifluorobutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).