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

C17H18N4O2S — CID 112774329

IUPAC1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H18N4O2S/c1-11-10-12(2)21-16(18-11)19-17(20-21)24-9-8-23-15-7-5-4-6-14(15)13(3)22/h4-7,10H,8-9H2,1-3H3
InChIKeyQTEIBLHATPULGR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.11
Rot. Bonds6

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

1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 112774329) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone
PubChem CID112774329
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H18N4O2S/c1-11-10-12(2)21-16(18-11)19-17(20-21)24-9-8-23-15-7-5-4-6-14(15)13(3)22/h4-7,10H,8-9H2,1-3H3
InChIKeyQTEIBLHATPULGR-UHFFFAOYSA-N
XLogP3.11
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2587004
2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684685
N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55545472
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26913860
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802
2-[2-(2-acetylphenoxy)ethyl]-6-methylpyridazin-3-one
CID 62923744
5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 96542426
2-(2-cyclohexyloxyethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86719332
1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
CID 112774459
(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119942953
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-ethylphenyl)benzamide
CID 8839379

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone (CID 112774329) is 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is QTEIBLHATPULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-10-12(2)21-16(18-11)19-17(20-21)24-9-8-23-15-7-5-4-6-14(15)13(3)22/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 112774329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).