7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C13H8N6OS — CID 176509045

IUPAC7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1ccc(C2Nc3n[nH]c(=S)n3C(=O)C2C#N)cc1
InChIInChI=1S/C13H8N6OS/c14-5-7-1-3-8(4-2-7)10-9(6-15)11(20)19-12(16-10)17-18-13(19)21/h1-4,9-10H,(H,16,17)(H,18,21)
InChIKeyPSGSSDDDGWSPIM-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.76
Rot. Bonds1

About 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 176509045) has the molecular formula C13H8N6OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID176509045
Molecular FormulaC13H8N6OS
Molecular Weight296.32 g/mol
Exact Mass296.05
IUPAC Name7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1ccc(C2Nc3n[nH]c(=S)n3C(=O)C2C#N)cc1
InChIInChI=1S/C13H8N6OS/c14-5-7-1-3-8(4-2-7)10-9(6-15)11(20)19-12(16-10)17-18-13(19)21/h1-4,9-10H,(H,16,17)(H,18,21)
InChIKeyPSGSSDDDGWSPIM-UHFFFAOYSA-N
XLogP1.76
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 176509045) is 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1ccc(C2Nc3n[nH]c(=S)n3C(=O)C2C#N)cc1.
What is the InChIKey of 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is PSGSSDDDGWSPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6OS/c14-5-7-1-3-8(4-2-7)10-9(6-15)11(20)19-12(16-10)17-18-13(19)21/h1-4,9-10H,(H,16,17)(H,18,21).
What are the key properties of 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 296.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyanophenyl)-5-oxo-3-sulfanylidene-2,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 176509045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).