2-(2H-triazol-4-ylmethylsulfanyl)acetic acid

C5H7N3O2S — CID 162717497

IUPAC2-(2H-triazol-4-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCc1cn[nH]n1
InChIInChI=1S/C5H7N3O2S/c9-5(10)3-11-2-4-1-6-8-7-4/h1H,2-3H2,(H,9,10)(H,6,7,8)
InChIKeyKNNWCLIPVHMYQM-UHFFFAOYSA-N
MW173.20 g/mol
LogP0.12
Rot. Bonds4

About 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid

2-(2H-triazol-4-ylmethylsulfanyl)acetic acid (PubChem CID 162717497) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2H-triazol-4-ylmethylsulfanyl)acetic acid
PubChem CID162717497
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name2-(2H-triazol-4-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCc1cn[nH]n1
InChIInChI=1S/C5H7N3O2S/c9-5(10)3-11-2-4-1-6-8-7-4/h1H,2-3H2,(H,9,10)(H,6,7,8)
InChIKeyKNNWCLIPVHMYQM-UHFFFAOYSA-N
XLogP0.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid (CID 162717497) is 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid is O=C(O)CSCc1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid?
The InChIKey is KNNWCLIPVHMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c9-5(10)3-11-2-4-1-6-8-7-4/h1H,2-3H2,(H,9,10)(H,6,7,8).
What are the key properties of 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid?
2-(2H-triazol-4-ylmethylsulfanyl)acetic acid has a molecular weight of 173.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 162717497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).