1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C15H13ClN4OS — CID 6485740

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2nc(SCc3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C15H13ClN4OS/c1-9-13(10(2)21)7-17-14-18-15(19-20(9)14)22-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
InChIKeyFGKUSACGUFUOMZ-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.58
Rot. Bonds4

About 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 6485740) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID6485740
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2nc(SCc3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C15H13ClN4OS/c1-9-13(10(2)21)7-17-14-18-15(19-20(9)14)22-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
InChIKeyFGKUSACGUFUOMZ-UHFFFAOYSA-N
XLogP3.58
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 6485740) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1cnc2nc(SCc3ccc(Cl)cc3)nn2c1C.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is FGKUSACGUFUOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-9-13(10(2)21)7-17-14-18-15(19-20(9)14)22-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 332.82 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 6485740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).