2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile

C12H7N7OS — CID 169339150

IUPAC2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H7N7OS/c13-5-7(6-14)16-17-9-4-2-1-3-8(9)10-11(20)15-12(21)19-18-10/h1-4,17H,(H2,15,19,20,21)
InChIKeyZLZAJVMSKQRGEP-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.31
Rot. Bonds3

About 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile

2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339150) has the molecular formula C12H7N7OS and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339150
Molecular FormulaC12H7N7OS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC Name2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H7N7OS/c13-5-7(6-14)16-17-9-4-2-1-3-8(9)10-11(20)15-12(21)19-18-10/h1-4,17H,(H2,15,19,20,21)
InChIKeyZLZAJVMSKQRGEP-UHFFFAOYSA-N
XLogP1.31
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339231
1-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 23767829
2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile
CID 169340786
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
2-[(2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 4229918
2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169340538
2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 169338027
2-[(2-ethenylphenyl)hydrazinylidene]propanedinitrile
CID 169338563
6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6497057
2-(1H-benzimidazol-4-ylhydrazinylidene)propanedinitrile
CID 169339086
2-[[2-(2-fluoroanilino)phenyl]hydrazinylidene]propanedinitrile
CID 169337850
2-[[2-(3-oxopiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169339150) is 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccccc1-c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is ZLZAJVMSKQRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N7OS/c13-5-7(6-14)16-17-9-4-2-1-3-8(9)10-11(20)15-12(21)19-18-10/h1-4,17H,(H2,15,19,20,21).
What are the key properties of 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 297.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).