3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

C7H13N3O2S — CID 136702205

IUPAC3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)OCCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H13N3O2S/c1-5(2)12-3-4-13-7-8-6(11)9-10-7/h5H,3-4H2,1-2H3,(H2,8,9,10,11)
InChIKeyCLIYDUUOFJFYNM-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.62
Rot. Bonds5

About 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136702205) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136702205
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)OCCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H13N3O2S/c1-5(2)12-3-4-13-7-8-6(11)9-10-7/h5H,3-4H2,1-2H3,(H2,8,9,10,11)
InChIKeyCLIYDUUOFJFYNM-UHFFFAOYSA-N
XLogP0.62
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136702205) is 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)OCCSc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CLIYDUUOFJFYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-5(2)12-3-4-13-7-8-6(11)9-10-7/h5H,3-4H2,1-2H3,(H2,8,9,10,11).
What are the key properties of 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 203.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136702205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).