5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide

C21H19N5O2 — CID 153187982

IUPAC5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H19N5O2/c27-17-11-16-13(7-4-8-22-16)14-10-15(14)19(17)24-21(28)20-23-18(25-26-20)9-12-5-2-1-3-6-12/h1-8,14-15,19H,9-11H2,(H,24,28)(H,23,25,26)/t14-,15-,19-/m0/s1
InChIKeyWHLOQWOJBAZBPL-DOXZYTNZSA-N
MW373.42 g/mol
LogP1.82
Rot. Bonds4

About 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 153187982) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[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-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID153187982
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H19N5O2/c27-17-11-16-13(7-4-8-22-16)14-10-15(14)19(17)24-21(28)20-23-18(25-26-20)9-12-5-2-1-3-6-12/h1-8,14-15,19H,9-11H2,(H,24,28)(H,23,25,26)/t14-,15-,19-/m0/s1
InChIKeyWHLOQWOJBAZBPL-DOXZYTNZSA-N
XLogP1.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[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-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide (CID 153187982) is 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[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-[(2R,4S,5S)-6-oxo-9-azatricyclo[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-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is WHLOQWOJBAZBPL-DOXZYTNZSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-17-11-16-13(7-4-8-22-16)14-10-15(14)19(17)24-21(28)20-23-18(25-26-20)9-12-5-2-1-3-6-12/h1-8,14-15,19H,9-11H2,(H,24,28)(H,23,25,26)/t14-,15-,19-/m0/s1.
What are the key properties of 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[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 373.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[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 153187982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).