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

C13H17N3O2S — CID 1473592

IUPAC3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1-c1ccccc1)OC
InChIInChI=1S/C13H17N3O2S/c1-17-12(18-2)9-11-14-15-13(19-3)16(11)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
InChIKeyYMPDRFOMTVGLNF-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.15
Rot. Bonds6

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

3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 1473592) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID1473592
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1-c1ccccc1)OC
InChIInChI=1S/C13H17N3O2S/c1-17-12(18-2)9-11-14-15-13(19-3)16(11)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
InChIKeyYMPDRFOMTVGLNF-UHFFFAOYSA-N
XLogP2.15
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.15
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)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (CID 1473592) is 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is COC(Cc1nnc(SC)n1-c1ccccc1)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is YMPDRFOMTVGLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-17-12(18-2)9-11-14-15-13(19-3)16(11)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 279.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1473592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).