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

C10H9N3O3S — CID 62896747

IUPAC2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C10H9N3O3S/c14-8(15)6-17-10-12-11-9(16)13(10)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,16)(H,14,15)
InChIKeyDMKKMHGYFBGDAD-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.74
Rot. Bonds4

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

2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 62896747) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID62896747
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C10H9N3O3S/c14-8(15)6-17-10-12-11-9(16)13(10)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,16)(H,14,15)
InChIKeyDMKKMHGYFBGDAD-UHFFFAOYSA-N
XLogP0.74
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 62896747) is 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is DMKKMHGYFBGDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-8(15)6-17-10-12-11-9(16)13(10)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,16)(H,14,15).
What are the key properties of 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 251.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 62896747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).