6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C25H16N6O2 — CID 980005

IUPAC6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESN#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)Nc3ccccc3)n2c1=O
InChIInChI=1S/C25H16N6O2/c26-16-20-21(17-10-4-1-5-11-17)28-25-30(24(20)33)22(23(32)27-18-12-6-2-7-13-18)29-31(25)19-14-8-3-9-15-19/h1-15H,(H,27,32)
InChIKeySHJVNRUZJLVVGY-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.67
Rot. Bonds4

About 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 980005) has the molecular formula C25H16N6O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID980005
Molecular FormulaC25H16N6O2
Molecular Weight432.44 g/mol
Exact Mass432.13
IUPAC Name6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESN#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)Nc3ccccc3)n2c1=O
InChIInChI=1S/C25H16N6O2/c26-16-20-21(17-10-4-1-5-11-17)28-25-30(24(20)33)22(23(32)27-18-12-6-2-7-13-18)29-31(25)19-14-8-3-9-15-19/h1-15H,(H,27,32)
InChIKeySHJVNRUZJLVVGY-UHFFFAOYSA-N
XLogP3.67
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 980005) is 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is N#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)Nc3ccccc3)n2c1=O.
What is the InChIKey of 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is SHJVNRUZJLVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O2/c26-16-20-21(17-10-4-1-5-11-17)28-25-30(24(20)33)22(23(32)27-18-12-6-2-7-13-18)29-31(25)19-14-8-3-9-15-19/h1-15H,(H,27,32).
What are the key properties of 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 980005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).