2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

C18H19N3O2S2 — CID 655787

IUPAC2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3cccs3)n2C)c1C
InChIInChI=1S/C18H19N3O2S2/c1-12-6-4-7-15(13(12)2)23-10-17-19-20-18(21(17)3)25-11-14(22)16-8-5-9-24-16/h4-9H,10-11H2,1-3H3
InChIKeyMRJMHSWLHWVYNV-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.05
Rot. Bonds7

About 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 655787) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
PubChem CID655787
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3cccs3)n2C)c1C
InChIInChI=1S/C18H19N3O2S2/c1-12-6-4-7-15(13(12)2)23-10-17-19-20-18(21(17)3)25-11-14(22)16-8-5-9-24-16/h4-9H,10-11H2,1-3H3
InChIKeyMRJMHSWLHWVYNV-UHFFFAOYSA-N
XLogP4.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone with MolForge

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Related Compounds

1-(2,5-Dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2480666
1-[2-[2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 2534555
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248885
5-[[4-Methyl-5-[(2-methyl-3-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
CID 172469396
1-(5-Fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138947
1-(4-fluorophenyl)-2-({4-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
CID 6495921
1-(2,5-Dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7628502
(2S)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818997
(2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818999
2-[[5-[(4-Fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 8488522
1-(3-Fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676149
2-[[5-[(2,5-Dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 9502455

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (CID 655787) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is Cc1cccc(OCc2nnc(SCC(=O)c3cccs3)n2C)c1C.
What is the InChIKey of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is MRJMHSWLHWVYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-12-6-4-7-15(13(12)2)23-10-17-19-20-18(21(17)3)25-11-14(22)16-8-5-9-24-16/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 373.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 655787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).