2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one

C6H11N3O2S — CID 137232796

IUPAC2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
SMILESCSc1nn(CC(C)O)c(=O)[nH]1
InChIInChI=1S/C6H11N3O2S/c1-4(10)3-9-6(11)7-5(8-9)12-2/h4,10H,3H2,1-2H3,(H,7,8,11)
InChIKeyFDYCGCWDENQVGJ-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.33
Rot. Bonds3

About 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one

2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one (PubChem CID 137232796) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
PubChem CID137232796
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
SMILESCSc1nn(CC(C)O)c(=O)[nH]1
InChIInChI=1S/C6H11N3O2S/c1-4(10)3-9-6(11)7-5(8-9)12-2/h4,10H,3H2,1-2H3,(H,7,8,11)
InChIKeyFDYCGCWDENQVGJ-UHFFFAOYSA-N
XLogP-0.33
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-3-(2-hydroxypropyl)-1,3,4-thiadiazol-2-one
CID 176111611
2-(2-hydroxyethyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one
CID 137243365

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one (CID 137232796) is 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one is CSc1nn(CC(C)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
The InChIKey is FDYCGCWDENQVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-4(10)3-9-6(11)7-5(8-9)12-2/h4,10H,3H2,1-2H3,(H,7,8,11).
What are the key properties of 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one?
2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one has a molecular weight of 189.24 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-5-methylsulfanyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137232796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).