[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane

C14H21N3O2SSi — CID 56529711

IUPAC[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
SMILESCOc1ccc(-c2nc(SC[Si](C)(C)C)n[nH]2)c(OC)c1
InChIInChI=1S/C14H21N3O2SSi/c1-18-10-6-7-11(12(8-10)19-2)13-15-14(17-16-13)20-9-21(3,4)5/h6-8H,9H2,1-5H3,(H,15,16,17)
InChIKeyHLHOMOWUQHBFQY-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.46
Rot. Bonds6

About [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane

[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane (PubChem CID 56529711) has the molecular formula C14H21N3O2SSi and a molecular weight of 323.49 g/mol. Its IUPAC name is [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane.

Molecular Properties

Compound Name[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
PubChem CID56529711
Molecular FormulaC14H21N3O2SSi
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
SMILESCOc1ccc(-c2nc(SC[Si](C)(C)C)n[nH]2)c(OC)c1
InChIInChI=1S/C14H21N3O2SSi/c1-18-10-6-7-11(12(8-10)19-2)13-15-14(17-16-13)20-9-21(3,4)5/h6-8H,9H2,1-5H3,(H,15,16,17)
InChIKeyHLHOMOWUQHBFQY-UHFFFAOYSA-N
XLogP3.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47080639
3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 48837550
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 48838086
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 48837777
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 48837576
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 48837593
3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 71936880
(2S)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813794
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813795
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 52515000
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 48837756

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane?
The IUPAC name of [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane (CID 56529711) is [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane.
What is the SMILES notation for [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane?
The canonical SMILES for [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane is COc1ccc(-c2nc(SC[Si](C)(C)C)n[nH]2)c(OC)c1.
What is the InChIKey of [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane?
The InChIKey is HLHOMOWUQHBFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2SSi/c1-18-10-6-7-11(12(8-10)19-2)13-15-14(17-16-13)20-9-21(3,4)5/h6-8H,9H2,1-5H3,(H,15,16,17).
What are the key properties of [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane?
[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane has a molecular weight of 323.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane is sourced from PubChem (CID 56529711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).