4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile

C10H5N5S — CID 107791467

IUPAC4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2cn[nH]c2=S)cc1C#N
InChIInChI=1S/C10H5N5S/c11-4-7-1-2-9(3-8(7)5-12)15-6-13-14-10(15)16/h1-3,6H,(H,14,16)
InChIKeyZYHBSEVJKWNYSI-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.67
Rot. Bonds1

About 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile

4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile (PubChem CID 107791467) has the molecular formula C10H5N5S and a molecular weight of 227.25 g/mol. Its IUPAC name is 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
PubChem CID107791467
Molecular FormulaC10H5N5S
Molecular Weight227.25 g/mol
Exact Mass227.03
IUPAC Name4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2cn[nH]c2=S)cc1C#N
InChIInChI=1S/C10H5N5S/c11-4-7-1-2-9(3-8(7)5-12)15-6-13-14-10(15)16/h1-3,6H,(H,14,16)
InChIKeyZYHBSEVJKWNYSI-UHFFFAOYSA-N
XLogP1.67
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.67
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 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile (CID 107791467) is 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2cn[nH]c2=S)cc1C#N.
What is the InChIKey of 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
The InChIKey is ZYHBSEVJKWNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5S/c11-4-7-1-2-9(3-8(7)5-12)15-6-13-14-10(15)16/h1-3,6H,(H,14,16).
What are the key properties of 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile?
4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile has a molecular weight of 227.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107791467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).