methyl 2-(4-methylsulfanyltriazol-1-yl)acetate

C6H9N3O2S — CID 168968931

IUPACmethyl 2-(4-methylsulfanyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(SC)nn1
InChIInChI=1S/C6H9N3O2S/c1-11-6(10)4-9-3-5(12-2)7-8-9/h3H,4H2,1-2H3
InChIKeyIWXVDFXKAIEADT-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.17
Rot. Bonds3

About methyl 2-(4-methylsulfanyltriazol-1-yl)acetate

methyl 2-(4-methylsulfanyltriazol-1-yl)acetate (PubChem CID 168968931) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl 2-(4-methylsulfanyltriazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfanyltriazol-1-yl)acetate
PubChem CID168968931
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Namemethyl 2-(4-methylsulfanyltriazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(SC)nn1
InChIInChI=1S/C6H9N3O2S/c1-11-6(10)4-9-3-5(12-2)7-8-9/h3H,4H2,1-2H3
InChIKeyIWXVDFXKAIEADT-UHFFFAOYSA-N
XLogP0.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
CID 157331697
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-(4-tributylstannyltriazol-1-yl)acetate
CID 86711730
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 2-[4-(methanesulfonamido)pyrazol-1-yl]acetate
CID 61018002
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918
methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
CID 71912599

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfanyltriazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-methylsulfanyltriazol-1-yl)acetate (CID 168968931) is methyl 2-(4-methylsulfanyltriazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methylsulfanyltriazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methylsulfanyltriazol-1-yl)acetate is COC(=O)Cn1cc(SC)nn1.
What is the InChIKey of methyl 2-(4-methylsulfanyltriazol-1-yl)acetate?
The InChIKey is IWXVDFXKAIEADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-11-6(10)4-9-3-5(12-2)7-8-9/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(4-methylsulfanyltriazol-1-yl)acetate?
methyl 2-(4-methylsulfanyltriazol-1-yl)acetate has a molecular weight of 187.22 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfanyltriazol-1-yl)acetate is sourced from PubChem (CID 168968931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).