5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide

C22H19N7O2 — CID 130317384

IUPAC5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C2CC2c2cc(C#N)cnc21
InChIInChI=1S/C22H19N7O2/c1-29-20-16(7-13(10-23)11-24-20)14-9-15(14)18(22(29)31)26-21(30)19-25-17(27-28-19)8-12-5-3-2-4-6-12/h2-7,11,14-15,18H,8-9H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyVUHIVNNLVSBKPA-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.54
Rot. Bonds4

About 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130317384) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID130317384
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C2CC2c2cc(C#N)cnc21
InChIInChI=1S/C22H19N7O2/c1-29-20-16(7-13(10-23)11-24-20)14-9-15(14)18(22(29)31)26-21(30)19-25-17(27-28-19)8-12-5-3-2-4-6-12/h2-7,11,14-15,18H,8-9H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyVUHIVNNLVSBKPA-UHFFFAOYSA-N
XLogP1.54
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide (CID 130317384) is 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C2CC2c2cc(C#N)cnc21.
What is the InChIKey of 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VUHIVNNLVSBKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-29-20-16(7-13(10-23)11-24-20)14-9-15(14)18(22(29)31)26-21(30)19-25-17(27-28-19)8-12-5-3-2-4-6-12/h2-7,11,14-15,18H,8-9H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130317384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).