3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C17H21N3O3S — CID 17402806

IUPAC3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-14(12(2)8-11)15(21)10-24-17-19-18-16(22)20(17)9-13-4-3-7-23-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,22)
InChIKeyOPASRQDHNPWWIY-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.34
Rot. Bonds6

About 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 17402806) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID17402806
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C17H21N3O3S/c1-11-5-6-14(12(2)8-11)15(21)10-24-17-19-18-16(22)20(17)9-13-4-3-7-23-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,22)
InChIKeyOPASRQDHNPWWIY-UHFFFAOYSA-N
XLogP2.34
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376204
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 40882566
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141345
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55481275
4-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8935110
1-(2,4-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55317794
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-[1-(3,4-dimethylphenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17481212
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 17402806) is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is Cc1ccc(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OPASRQDHNPWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-6-14(12(2)8-11)15(21)10-24-17-19-18-16(22)20(17)9-13-4-3-7-23-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,18,22).
What are the key properties of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 347.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17402806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).