3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C8H15N3O2S — CID 1473591

IUPAC3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1C)OC
InChIInChI=1S/C8H15N3O2S/c1-11-6(5-7(12-2)13-3)9-10-8(11)14-4/h7H,5H2,1-4H3
InChIKeyKFGWDSAJGIBXGL-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.70
Rot. Bonds5

About 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 1473591) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID1473591
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1C)OC
InChIInChI=1S/C8H15N3O2S/c1-11-6(5-7(12-2)13-3)9-10-8(11)14-4/h7H,5H2,1-4H3
InChIKeyKFGWDSAJGIBXGL-UHFFFAOYSA-N
XLogP0.70
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 1473591) is 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is COC(Cc1nnc(SC)n1C)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is KFGWDSAJGIBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-11-6(5-7(12-2)13-3)9-10-8(11)14-4/h7H,5H2,1-4H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 217.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 1473591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).