3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile

C14H13N5S — CID 79302926

IUPAC3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C#N)c1
InChIInChI=1S/C14H13N5S/c1-3-11-12-13(18(2)17-11)19(14(20)16-12)10-6-4-5-9(7-10)8-15/h4-7H,3H2,1-2H3,(H,16,20)
InChIKeyWNAYMYCYBNNNNK-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.86
Rot. Bonds2

About 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile

3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile (PubChem CID 79302926) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
PubChem CID79302926
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C#N)c1
InChIInChI=1S/C14H13N5S/c1-3-11-12-13(18(2)17-11)19(14(20)16-12)10-6-4-5-9(7-10)8-15/h4-7H,3H2,1-2H3,(H,16,20)
InChIKeyWNAYMYCYBNNNNK-UHFFFAOYSA-N
XLogP2.86
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
The IUPAC name of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile (CID 79302926) is 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile.
What is the SMILES notation for 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
The canonical SMILES for 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile is CCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C#N)c1.
What is the InChIKey of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
The InChIKey is WNAYMYCYBNNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-3-11-12-13(18(2)17-11)19(14(20)16-12)10-6-4-5-9(7-10)8-15/h4-7H,3H2,1-2H3,(H,16,20).
What are the key properties of 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile has a molecular weight of 283.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile is sourced from PubChem (CID 79302926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).