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

C12H7N5OS — CID 15634904

IUPAC5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH][nH]c(=S)n2c1=O
InChIInChI=1S/C12H7N5OS/c13-6-8-9(7-4-2-1-3-5-7)14-11-15-16-12(19)17(11)10(8)18/h1-5H,(H,14,15)(H,16,19)
InChIKeyNFYUCFWZXZDPEF-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.62
Rot. Bonds1

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

5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 15634904) has the molecular formula C12H7N5OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID15634904
Molecular FormulaC12H7N5OS
Molecular Weight269.29 g/mol
Exact Mass269.04
IUPAC Name5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH][nH]c(=S)n2c1=O
InChIInChI=1S/C12H7N5OS/c13-6-8-9(7-4-2-1-3-5-7)14-11-15-16-12(19)17(11)10(8)18/h1-5H,(H,14,15)(H,16,19)
InChIKeyNFYUCFWZXZDPEF-UHFFFAOYSA-N
XLogP1.62
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.62
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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Related Compounds

4-(2-Fluorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 53230973
4-(4-Fluorophenyl)-2-hydrazinyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 136753137
7-(2,4-Dichlorophenyl)-5-oxo-3-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 3005404
3-Mercapto-5-oxo-7-styryl-1,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 138857541
8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 45028928
3-Amino-5-oxo-7-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,6-dicarbonitrile
CID 1285614
5-oxo-7-phenyl-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11042753
7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 11107376
2-Hydrazinyl-1-methyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
CID 13425044
3,5-Dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 15634903
7-(2-Methylphenyl)-3,5-dioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 102109169
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

Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 15634904) is 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccccc2)nc2[nH][nH]c(=S)n2c1=O.
What is the InChIKey of 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is NFYUCFWZXZDPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5OS/c13-6-8-9(7-4-2-1-3-5-7)14-11-15-16-12(19)17(11)10(8)18/h1-5H,(H,14,15)(H,16,19).
What are the key properties of 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 269.29 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-phenyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 15634904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).