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

C10H11N3O2S2 — CID 65239173

IUPAC2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2nc(SCC(=O)O)n[nH]2)sc1C
InChIInChI=1S/C10H11N3O2S2/c1-5-3-7(17-6(5)2)9-11-10(13-12-9)16-4-8(14)15/h3H,4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyQZXHWMVHLUYDMI-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.33
Rot. Bonds4

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

2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 65239173) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID65239173
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2nc(SCC(=O)O)n[nH]2)sc1C
InChIInChI=1S/C10H11N3O2S2/c1-5-3-7(17-6(5)2)9-11-10(13-12-9)16-4-8(14)15/h3H,4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyQZXHWMVHLUYDMI-UHFFFAOYSA-N
XLogP2.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 65239173) is 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(-c2nc(SCC(=O)O)n[nH]2)sc1C.
What is the InChIKey of 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QZXHWMVHLUYDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-5-3-7(17-6(5)2)9-11-10(13-12-9)16-4-8(14)15/h3H,4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4,5-dimethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65239173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).