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

C9H9N5O3S — CID 55129290

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
SMILESCCn1c(Sc2nccnc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C9H9N5O3S/c1-2-14-8(17)12-13-9(14)18-6-5(7(15)16)10-3-4-11-6/h3-4H,2H2,1H3,(H,12,17)(H,15,16)
InChIKeyRVOVWEOJNQCQCA-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.23
Rot. Bonds4

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

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid (PubChem CID 55129290) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
PubChem CID55129290
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
SMILESCCn1c(Sc2nccnc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C9H9N5O3S/c1-2-14-8(17)12-13-9(14)18-6-5(7(15)16)10-3-4-11-6/h3-4H,2H2,1H3,(H,12,17)(H,15,16)
InChIKeyRVOVWEOJNQCQCA-UHFFFAOYSA-N
XLogP0.23
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 62883314
3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 114055722
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62883999
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 80651573
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63732919
4-ethyl-3-(5-iodopyrimidin-2-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 116649300
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
CID 62884133
3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 116798257
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
CID 81217257

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid (CID 55129290) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid is CCn1c(Sc2nccnc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
The InChIKey is RVOVWEOJNQCQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-2-14-8(17)12-13-9(14)18-6-5(7(15)16)10-3-4-11-6/h3-4H,2H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 55129290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).