1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone

C13H17N3O2S — CID 155273620

IUPAC1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSC2=NC(C)NN2)cc1C
InChIInChI=1S/C13H17N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6,9,15H,7H2,1-3H3,(H,14,16)
InChIKeyGASHJYHZJNUOOH-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.73
Rot. Bonds4

About 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone

1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone (PubChem CID 155273620) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone
PubChem CID155273620
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSC2=NC(C)NN2)cc1C
InChIInChI=1S/C13H17N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6,9,15H,7H2,1-3H3,(H,14,16)
InChIKeyGASHJYHZJNUOOH-UHFFFAOYSA-N
XLogP1.73
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 735700
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-(dimethylamino)-1-(4-methoxy-3-methylphenyl)ethanone
CID 82077457
4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862
1-(4-methoxy-3-methylphenyl)-2-(propylamino)ethanone
CID 82101767
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride
CID 3074640
N-ethyl-4-(4-methoxy-3-methylphenyl)-4-oxobutanamide
CID 94268012
1-(4-methoxy-3-methylphenyl)-2-(4-methylanilino)ethanone
CID 94279481
4-methoxy-1-(4-methoxy-3-methylphenyl)-4-methylpentan-1-one
CID 103035398
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone (CID 155273620) is 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSC2=NC(C)NN2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone?
The InChIKey is GASHJYHZJNUOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-6-10(4-5-12(8)18-3)11(17)7-19-13-14-9(2)15-16-13/h4-6,9,15H,7H2,1-3H3,(H,14,16).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone?
1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone has a molecular weight of 279.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 155273620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).