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

C12H7N5O2 — CID 15634903

IUPAC3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH][nH]c(=O)n2c1=O
InChIInChI=1S/C12H7N5O2/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)
InChIKeyRVZOGOZMABBZAP-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.25
Rot. Bonds1

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

3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 15634903) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID15634903
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2[nH][nH]c(=O)n2c1=O
InChIInChI=1S/C12H7N5O2/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)
InChIKeyRVZOGOZMABBZAP-UHFFFAOYSA-N
XLogP0.25
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 15634903) is 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccccc2)nc2[nH][nH]c(=O)n2c1=O.
What is the InChIKey of 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is RVZOGOZMABBZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/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 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 253.22 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-7-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 15634903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).