3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid

C10H11N5O3S — CID 62883314

IUPAC3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
SMILESCC(C)n1c(Sc2nccnc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H11N5O3S/c1-5(2)15-9(18)13-14-10(15)19-7-6(8(16)17)11-3-4-12-7/h3-5H,1-2H3,(H,13,18)(H,16,17)
InChIKeyLTCHSYNDAANQBG-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.79
Rot. Bonds4

About 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid

3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid (PubChem CID 62883314) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
PubChem CID62883314
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
SMILESCC(C)n1c(Sc2nccnc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H11N5O3S/c1-5(2)15-9(18)13-14-10(15)19-7-6(8(16)17)11-3-4-12-7/h3-5H,1-2H3,(H,13,18)(H,16,17)
InChIKeyLTCHSYNDAANQBG-UHFFFAOYSA-N
XLogP0.79
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid (CID 62883314) is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid is CC(C)n1c(Sc2nccnc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The InChIKey is LTCHSYNDAANQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-5(2)15-9(18)13-14-10(15)19-7-6(8(16)17)11-3-4-12-7/h3-5H,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 62883314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).