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

C9H7BrN4O3S — CID 114223154

IUPAC2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cncc(Br)c1
InChIInChI=1S/C9H7BrN4O3S/c10-5-1-6(3-11-2-5)14-8(17)12-13-9(14)18-4-7(15)16/h1-3H,4H2,(H,12,17)(H,15,16)
InChIKeyBGFMSWPNNVLNBE-UHFFFAOYSA-N
MW331.15 g/mol
LogP0.89
Rot. Bonds4

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

2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114223154) has the molecular formula C9H7BrN4O3S and a molecular weight of 331.15 g/mol. Its IUPAC name is 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114223154
Molecular FormulaC9H7BrN4O3S
Molecular Weight331.15 g/mol
Exact Mass329.94
IUPAC Name2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cncc(Br)c1
InChIInChI=1S/C9H7BrN4O3S/c10-5-1-6(3-11-2-5)14-8(17)12-13-9(14)18-4-7(15)16/h1-3H,4H2,(H,12,17)(H,15,16)
InChIKeyBGFMSWPNNVLNBE-UHFFFAOYSA-N
XLogP0.89
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114223154) is 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1cncc(Br)c1.
What is the InChIKey of 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BGFMSWPNNVLNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O3S/c10-5-1-6(3-11-2-5)14-8(17)12-13-9(14)18-4-7(15)16/h1-3H,4H2,(H,12,17)(H,15,16).
What are the key properties of 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 331.15 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114223154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).