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

C8H7N3O2S2 — CID 2816985

IUPAC2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C8H7N3O2S2/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)
InChIKeyMAZQOFWUNXOPKQ-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.71
Rot. Bonds4

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

2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 2816985) has the molecular formula C8H7N3O2S2 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID2816985
Molecular FormulaC8H7N3O2S2
Molecular Weight241.30 g/mol
Exact Mass241.00
IUPAC Name2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C8H7N3O2S2/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)
InChIKeyMAZQOFWUNXOPKQ-UHFFFAOYSA-N
XLogP1.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 2816985) is 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is MAZQOFWUNXOPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S2/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11).
What are the key properties of 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 241.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2816985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).