1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile

C14H9N9O — CID 71970976

IUPAC1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1
InChIInChI=1S/C14H9N9O/c15-6-12-16-8-21(19-12)9-22-14(24)11-7-17-23(13(11)18-20-22)10-4-2-1-3-5-10/h1-5,7-8H,9H2
InChIKeyOYCYKJQNJWCRLG-UHFFFAOYSA-N
MW319.29 g/mol
LogP-0.05
Rot. Bonds3

About 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 71970976) has the molecular formula C14H9N9O and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID71970976
Molecular FormulaC14H9N9O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1
InChIInChI=1S/C14H9N9O/c15-6-12-16-8-21(19-12)9-22-14(24)11-7-17-23(13(11)18-20-22)10-4-2-1-3-5-10/h1-5,7-8H,9H2
InChIKeyOYCYKJQNJWCRLG-UHFFFAOYSA-N
XLogP-0.05
TPSA120.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 71970976) is 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1.
What is the InChIKey of 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is OYCYKJQNJWCRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N9O/c15-6-12-16-8-21(19-12)9-22-14(24)11-7-17-23(13(11)18-20-22)10-4-2-1-3-5-10/h1-5,7-8H,9H2.
What are the key properties of 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 319.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 71970976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).