3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid

C11H13N5O3S — CID 62883999

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCCn1c(Sc2nnc(C)c(C)c2C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H13N5O3S/c1-4-16-10(19)14-15-11(16)20-8-7(9(17)18)5(2)6(3)12-13-8/h4H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyKFJBIEORMSKRBD-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.85
Rot. Bonds4

About 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62883999) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62883999
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCCn1c(Sc2nnc(C)c(C)c2C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H13N5O3S/c1-4-16-10(19)14-15-11(16)20-8-7(9(17)18)5(2)6(3)12-13-8/h4H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyKFJBIEORMSKRBD-UHFFFAOYSA-N
XLogP0.85
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid (CID 62883999) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid is CCn1c(Sc2nnc(C)c(C)c2C(=O)O)n[nH]c1=O.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is KFJBIEORMSKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-4-16-10(19)14-15-11(16)20-8-7(9(17)18)5(2)6(3)12-13-8/h4H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.85, 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]-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62883999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).