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

C14H11ClF3N5OS — CID 118594590

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H11ClF3N5OS/c1-8-4-11(24)23-13(20-12(21-23)25-7-14(16,17)18)22(8)6-9-2-3-10(15)19-5-9/h2-5H,6-7H2,1H3
InChIKeyCIMXSZBAVNHGKN-UHFFFAOYSA-N
MW389.79 g/mol
LogP2.95
Rot. Bonds4

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

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594590) has the molecular formula C14H11ClF3N5OS and a molecular weight of 389.79 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594590
Molecular FormulaC14H11ClF3N5OS
Molecular Weight389.79 g/mol
Exact Mass389.03
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(SCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H11ClF3N5OS/c1-8-4-11(24)23-13(20-12(21-23)25-7-14(16,17)18)22(8)6-9-2-3-10(15)19-5-9/h2-5H,6-7H2,1H3
InChIKeyCIMXSZBAVNHGKN-UHFFFAOYSA-N
XLogP2.95
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 52.95
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-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594590) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[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-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(SCC(F)(F)F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CIMXSZBAVNHGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5OS/c1-8-4-11(24)23-13(20-12(21-23)25-7-14(16,17)18)22(8)6-9-2-3-10(15)19-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 389.79 g/mol, XLogP of 2.95, 4 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-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).