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

C6H9N3O2S — CID 4772871

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C
InChIInChI=1S/C6H9N3O2S/c1-4-7-8-6(9(4)2)12-3-5(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyCKFUZXUQZMIPKG-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.30
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 4772871) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID4772871
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C
InChIInChI=1S/C6H9N3O2S/c1-4-7-8-6(9(4)2)12-3-5(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyCKFUZXUQZMIPKG-UHFFFAOYSA-N
XLogP0.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 4772871) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is CKFUZXUQZMIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-4-7-8-6(9(4)2)12-3-5(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 187.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 4772871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).