2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C7H11N3O3S — CID 104602263

IUPAC2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[C@H](O)c1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C7H11N3O3S/c1-4(11)6-8-7(10(2)9-6)14-3-5(12)13/h4,11H,3H2,1-2H3,(H,12,13)/t4-/m0/s1
InChIKeyOGLBMQUERATEHO-BYPYZUCNSA-N
MW217.25 g/mol
LogP0.05
Rot. Bonds4

About 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602263) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602263
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[C@H](O)c1nc(SCC(=O)O)n(C)n1
InChIInChI=1S/C7H11N3O3S/c1-4(11)6-8-7(10(2)9-6)14-3-5(12)13/h4,11H,3H2,1-2H3,(H,12,13)/t4-/m0/s1
InChIKeyOGLBMQUERATEHO-BYPYZUCNSA-N
XLogP0.05
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602263) is 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C[C@H](O)c1nc(SCC(=O)O)n(C)n1.
What is the InChIKey of 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OGLBMQUERATEHO-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-4(11)6-8-7(10(2)9-6)14-3-5(12)13/h4,11H,3H2,1-2H3,(H,12,13)/t4-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 217.25 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-hydroxyethyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).