3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one

C5H9N3O4S — CID 70374367

IUPAC3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(S(=O)(=O)CCO)n[nH]c1=O
InChIInChI=1S/C5H9N3O4S/c1-8-4(10)6-7-5(8)13(11,12)3-2-9/h9H,2-3H2,1H3,(H,6,10)
InChIKeyQKFKXGLAQSUTOM-UHFFFAOYSA-N
MW207.21 g/mol
LogP-2.13
Rot. Bonds3

About 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 70374367) has the molecular formula C5H9N3O4S and a molecular weight of 207.21 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID70374367
Molecular FormulaC5H9N3O4S
Molecular Weight207.21 g/mol
Exact Mass207.03
IUPAC Name3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(S(=O)(=O)CCO)n[nH]c1=O
InChIInChI=1S/C5H9N3O4S/c1-8-4(10)6-7-5(8)13(11,12)3-2-9/h9H,2-3H2,1H3,(H,6,10)
InChIKeyQKFKXGLAQSUTOM-UHFFFAOYSA-N
XLogP-2.13
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 70374367) is 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(S(=O)(=O)CCO)n[nH]c1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QKFKXGLAQSUTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4S/c1-8-4(10)6-7-5(8)13(11,12)3-2-9/h9H,2-3H2,1H3,(H,6,10).
What are the key properties of 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 207.21 g/mol, XLogP of -2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfonyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 70374367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).