5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C14H9N5OS — CID 138857541

IUPAC5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(C=Cc2ccccc2)nc2[nH][nH]c(=S)n2c1=O
InChIInChI=1S/C14H9N5OS/c15-8-10-11(7-6-9-4-2-1-3-5-9)16-13-17-18-14(21)19(13)12(10)20/h1-7H,(H,16,17)(H,18,21)
InChIKeySTFMGYBFYALUCI-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.12
Rot. Bonds2

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

5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 138857541) has the molecular formula C14H9N5OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID138857541
Molecular FormulaC14H9N5OS
Molecular Weight295.33 g/mol
Exact Mass295.05
IUPAC Name5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(C=Cc2ccccc2)nc2[nH][nH]c(=S)n2c1=O
InChIInChI=1S/C14H9N5OS/c15-8-10-11(7-6-9-4-2-1-3-5-9)16-13-17-18-14(21)19(13)12(10)20/h1-7H,(H,16,17)(H,18,21)
InChIKeySTFMGYBFYALUCI-UHFFFAOYSA-N
XLogP2.12
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 138857541) is 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(C=Cc2ccccc2)nc2[nH][nH]c(=S)n2c1=O.
What is the InChIKey of 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is STFMGYBFYALUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5OS/c15-8-10-11(7-6-9-4-2-1-3-5-9)16-13-17-18-14(21)19(13)12(10)20/h1-7H,(H,16,17)(H,18,21).
What are the key properties of 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 295.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-(2-phenylethenyl)-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 138857541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).