2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C25H12N10O2S3 — CID 102222207

IUPAC2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH]n(C(=S)n3[nH]c4nc(-c5ccccc5)c(C#N)c(=O)n4c3=S)c(=S)n2c1=O
InChIInChI=1S/C25H12N10O2S3/c26-11-15-17(13-7-3-1-4-8-13)28-21-30-34(23(38)32(21)19(15)36)25(40)35-24(39)33-20(37)16(12-27)18(29-22(33)31-35)14-9-5-2-6-10-14/h1-10H,(H,28,30)(H,29,31)
InChIKeyGNSYXZUDACBMGN-UHFFFAOYSA-N
MW580.64 g/mol
LogP3.18
Rot. Bonds2

About 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 102222207) has the molecular formula C25H12N10O2S3 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID102222207
Molecular FormulaC25H12N10O2S3
Molecular Weight580.64 g/mol
Exact Mass580.03
IUPAC Name2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH]n(C(=S)n3[nH]c4nc(-c5ccccc5)c(C#N)c(=O)n4c3=S)c(=S)n2c1=O
InChIInChI=1S/C25H12N10O2S3/c26-11-15-17(13-7-3-1-4-8-13)28-21-30-34(23(38)32(21)19(15)36)25(40)35-24(39)33-20(37)16(12-27)18(29-22(33)31-35)14-9-5-2-6-10-14/h1-10H,(H,28,30)(H,29,31)
InChIKeyGNSYXZUDACBMGN-UHFFFAOYSA-N
XLogP3.18
TPSA157.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 102222207) is 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccccc2)nc2[nH]n(C(=S)n3[nH]c4nc(-c5ccccc5)c(C#N)c(=O)n4c3=S)c(=S)n2c1=O.
What is the InChIKey of 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is GNSYXZUDACBMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12N10O2S3/c26-11-15-17(13-7-3-1-4-8-13)28-21-30-34(23(38)32(21)19(15)36)25(40)35-24(39)33-20(37)16(12-27)18(29-22(33)31-35)14-9-5-2-6-10-14/h1-10H,(H,28,30)(H,29,31).
What are the key properties of 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 580.64 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-2-carbothioyl)-5-oxo-7-phenyl-3-sulfanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 102222207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).