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

C11H21N3O2S — CID 63627945

IUPAC3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole
SMILESCCOC(CCSc1nnc(C)n1C)OCC
InChIInChI=1S/C11H21N3O2S/c1-5-15-10(16-6-2)7-8-17-11-13-12-9(3)14(11)4/h10H,5-8H2,1-4H3
InChIKeyDVBVRUZYUJGJDV-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.00
Rot. Bonds8

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

3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 63627945) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID63627945
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole
SMILESCCOC(CCSc1nnc(C)n1C)OCC
InChIInChI=1S/C11H21N3O2S/c1-5-15-10(16-6-2)7-8-17-11-13-12-9(3)14(11)4/h10H,5-8H2,1-4H3
InChIKeyDVBVRUZYUJGJDV-UHFFFAOYSA-N
XLogP2.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.00
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-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole (CID 63627945) is 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole is CCOC(CCSc1nnc(C)n1C)OCC.
What is the InChIKey of 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is DVBVRUZYUJGJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-5-15-10(16-6-2)7-8-17-11-13-12-9(3)14(11)4/h10H,5-8H2,1-4H3.
What are the key properties of 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole?
3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 259.38 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 63627945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).