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

C17H18N4O2S — CID 2457390

IUPAC1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H18N4O2S/c1-10-7-11(2)21-16(18-10)19-17(20-21)24-9-14-8-13(12(3)22)5-6-15(14)23-4/h5-8H,9H2,1-4H3
InChIKeyMKZABOKNCSLGLW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.24
Rot. Bonds5

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

1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 2457390) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID2457390
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C17H18N4O2S/c1-10-7-11(2)21-16(18-10)19-17(20-21)24-9-14-8-13(12(3)22)5-6-15(14)23-4/h5-8H,9H2,1-4H3
InChIKeyMKZABOKNCSLGLW-UHFFFAOYSA-N
XLogP3.24
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-{[(3-Fluoro-4-methoxyphenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2508326
1-(3,4-Dimethoxyphenyl)-2-[(2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]ethanone
CID 1249291
1-(3,4-Dimethoxyphenyl)-2-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio)ethanone
CID 1251489
1-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]oxy}phenyl)ethanone
CID 657680
1-Acetyl-3-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-4-ethoxybenzene
CID 701556
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
1-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2587056
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-1-(4-methoxy-3-methyl-phenyl)-ethanone
CID 715415
1-[4-Methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2423682
N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-4-methoxybenzamide
CID 2438282
4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 2520754
2-[(3-Methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2550508

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 2457390) is 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is MKZABOKNCSLGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10-7-11(2)21-16(18-10)19-17(20-21)24-9-14-8-13(12(3)22)5-6-15(14)23-4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2457390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).