3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C11H12N6S — CID 63538938

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2nnc(C)n2C)c(C#N)c1C
InChIInChI=1S/C11H12N6S/c1-6-7(2)13-15-10(9(6)5-12)18-11-16-14-8(3)17(11)4/h1-4H3
InChIKeyIELJHTXMZKPEHS-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.55
Rot. Bonds2

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 63538938) has the molecular formula C11H12N6S and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID63538938
Molecular FormulaC11H12N6S
Molecular Weight260.33 g/mol
Exact Mass260.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2nnc(C)n2C)c(C#N)c1C
InChIInChI=1S/C11H12N6S/c1-6-7(2)13-15-10(9(6)5-12)18-11-16-14-8(3)17(11)4/h1-4H3
InChIKeyIELJHTXMZKPEHS-UHFFFAOYSA-N
XLogP1.55
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 63538938) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Sc2nnc(C)n2C)c(C#N)c1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is IELJHTXMZKPEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6S/c1-6-7(2)13-15-10(9(6)5-12)18-11-16-14-8(3)17(11)4/h1-4H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 260.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 63538938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).