1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile

C10H10N6O2S — CID 107785914

IUPAC1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Sc2nc(=O)c(=O)[nH]n2C)c1C#N
InChIInChI=1S/C10H10N6O2S/c1-5-6(4-11)9(15(2)13-5)19-10-12-7(17)8(18)14-16(10)3/h1-3H3,(H,14,18)
InChIKeyDUZIZFPUEARYKJ-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.47
Rot. Bonds2

About 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile

1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile (PubChem CID 107785914) has the molecular formula C10H10N6O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile
PubChem CID107785914
Molecular FormulaC10H10N6O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Sc2nc(=O)c(=O)[nH]n2C)c1C#N
InChIInChI=1S/C10H10N6O2S/c1-5-6(4-11)9(15(2)13-5)19-10-12-7(17)8(18)14-16(10)3/h1-3H3,(H,14,18)
InChIKeyDUZIZFPUEARYKJ-UHFFFAOYSA-N
XLogP-0.47
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carbonitrile
CID 63751829
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
CID 107785926
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
1,3-dimethyl-5-(2-methylfuran-3-yl)sulfanylpyrazole-4-carbonitrile
CID 107780125
5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63752008
3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 107785716
1,3-dimethyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrazole-4-carbonitrile
CID 63752524
3-(2-amino-5-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785248
1,3-dimethyl-5-(4-propan-2-ylphenyl)sulfanylpyrazole-4-carbonitrile
CID 55243875
5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
CID 63751661

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile (CID 107785914) is 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile is Cc1nn(C)c(Sc2nc(=O)c(=O)[nH]n2C)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile?
The InChIKey is DUZIZFPUEARYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2S/c1-5-6(4-11)9(15(2)13-5)19-10-12-7(17)8(18)14-16(10)3/h1-3H3,(H,14,18).
What are the key properties of 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile has a molecular weight of 278.30 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 107785914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).