2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H13N3O3S — CID 63013119

IUPAC2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(C2CCCOC2)n1
InChIInChI=1S/C9H13N3O3S/c13-7(14)5-16-9-10-8(11-12-9)6-2-1-3-15-4-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyITNYCJKIRQSWPO-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.88
Rot. Bonds4

About 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63013119) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63013119
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(C2CCCOC2)n1
InChIInChI=1S/C9H13N3O3S/c13-7(14)5-16-9-10-8(11-12-9)6-2-1-3-15-4-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyITNYCJKIRQSWPO-UHFFFAOYSA-N
XLogP0.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63013119) is 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(C2CCCOC2)n1.
What is the InChIKey of 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ITNYCJKIRQSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-7(14)5-16-9-10-8(11-12-9)6-2-1-3-15-4-6/h6H,1-5H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63013119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).