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

C16H16N4OS — CID 6500352

IUPAC1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C
InChIInChI=1S/C16H16N4OS/c1-10-6-4-5-7-13(10)9-22-16-18-15-17-8-14(12(3)21)11(2)20(15)19-16/h4-8H,9H2,1-3H3
InChIKeyDETGMYCLNDRFAF-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.24
Rot. Bonds4

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

1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 6500352) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID6500352
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C
InChIInChI=1S/C16H16N4OS/c1-10-6-4-5-7-13(10)9-22-16-18-15-17-8-14(12(3)21)11(2)20(15)19-16/h4-8H,9H2,1-3H3
InChIKeyDETGMYCLNDRFAF-UHFFFAOYSA-N
XLogP3.24
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 6500352) is 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1cnc2nc(SCc3ccccc3C)nn2c1C.
What is the InChIKey of 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is DETGMYCLNDRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-6-4-5-7-13(10)9-22-16-18-15-17-8-14(12(3)21)11(2)20(15)19-16/h4-8H,9H2,1-3H3.
What are the key properties of 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 312.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 6500352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).