3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid

C8H7N5O2S — CID 104604147

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
SMILESCn1ncnc1Sc1nccnc1C(=O)O
InChIInChI=1S/C8H7N5O2S/c1-13-8(11-4-12-13)16-6-5(7(14)15)9-2-3-10-6/h2-4H,1H3,(H,14,15)
InChIKeyXRXUHWJIRZUGNR-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.45
Rot. Bonds3

About 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid (PubChem CID 104604147) has the molecular formula C8H7N5O2S and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
PubChem CID104604147
Molecular FormulaC8H7N5O2S
Molecular Weight237.24 g/mol
Exact Mass237.03
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
SMILESCn1ncnc1Sc1nccnc1C(=O)O
InChIInChI=1S/C8H7N5O2S/c1-13-8(11-4-12-13)16-6-5(7(14)15)9-2-3-10-6/h2-4H,1H3,(H,14,15)
InChIKeyXRXUHWJIRZUGNR-UHFFFAOYSA-N
XLogP0.45
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid (CID 104604147) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid is Cn1ncnc1Sc1nccnc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The InChIKey is XRXUHWJIRZUGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S/c1-13-8(11-4-12-13)16-6-5(7(14)15)9-2-3-10-6/h2-4H,1H3,(H,14,15).
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid has a molecular weight of 237.24 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 104604147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).