3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole

C7H13N3OS — CID 3228140

IUPAC3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole
SMILESCOCCSc1nnc(C)n1C
InChIInChI=1S/C7H13N3OS/c1-6-8-9-7(10(6)2)12-5-4-11-3/h4-5H2,1-3H3
InChIKeyNSTDWFITBRWIJE-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.86
Rot. Bonds4

About 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole

3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 3228140) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID3228140
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole
SMILESCOCCSc1nnc(C)n1C
InChIInChI=1S/C7H13N3OS/c1-6-8-9-7(10(6)2)12-5-4-11-3/h4-5H2,1-3H3
InChIKeyNSTDWFITBRWIJE-UHFFFAOYSA-N
XLogP0.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole (CID 3228140) is 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole is COCCSc1nnc(C)n1C.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is NSTDWFITBRWIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6-8-9-7(10(6)2)12-5-4-11-3/h4-5H2,1-3H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 187.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 3228140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).