2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid

C6H9N3O2S — CID 162717502

IUPAC2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1cn[nH]n1
InChIInChI=1S/C6H9N3O2S/c10-6(11)4-12-2-1-5-3-7-9-8-5/h3H,1-2,4H2,(H,10,11)(H,7,8,9)
InChIKeyQZRJXFRBRAQNLT-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.17
Rot. Bonds5

About 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid

2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid (PubChem CID 162717502) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid
PubChem CID162717502
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1cn[nH]n1
InChIInChI=1S/C6H9N3O2S/c10-6(11)4-12-2-1-5-3-7-9-8-5/h3H,1-2,4H2,(H,10,11)(H,7,8,9)
InChIKeyQZRJXFRBRAQNLT-UHFFFAOYSA-N
XLogP0.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid (CID 162717502) is 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid is O=C(O)CSCCc1cn[nH]n1.
What is the InChIKey of 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid?
The InChIKey is QZRJXFRBRAQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c10-6(11)4-12-2-1-5-3-7-9-8-5/h3H,1-2,4H2,(H,10,11)(H,7,8,9).
What are the key properties of 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid?
2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid has a molecular weight of 187.22 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 162717502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).