2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone

C17H18N4OS — CID 2082976

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C17H18N4OS/c1-4-13-5-7-14(8-6-13)15(22)10-23-17-20-19-16-18-11(2)9-12(3)21(16)17/h5-9H,4,10H2,1-3H3
InChIKeyYJJJVTAWENYYNA-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.28
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone (PubChem CID 2082976) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
PubChem CID2082976
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C17H18N4OS/c1-4-13-5-7-14(8-6-13)15(22)10-23-17-20-19-16-18-11(2)9-12(3)21(16)17/h5-9H,4,10H2,1-3H3
InChIKeyYJJJVTAWENYYNA-UHFFFAOYSA-N
XLogP3.28
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone with MolForge

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Related Compounds

1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940444
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]benzonitrile
CID 2341793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940339
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7906928
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7558754
N-carbamoyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906944
N'-acetyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetohydrazide
CID 7940292
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethyl benzoate
CID 7940375
N-(2,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2389324
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7558826
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
CID 7940358
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone (CID 2082976) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone is CCc1ccc(C(=O)CSc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
The InChIKey is YJJJVTAWENYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-4-13-5-7-14(8-6-13)15(22)10-23-17-20-19-16-18-11(2)9-12(3)21(16)17/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone has a molecular weight of 326.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone is sourced from PubChem (CID 2082976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).