(2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide

C84H77N20O9+ — CID 159995540

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

(2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 159995540) has the molecular formula C84H77N20O9+ and a molecular weight of 1510.67 g/mol. Its IUPAC name is (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 Name: (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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: 159995540
• Molecular Formula: C84H77N20O9+
• Molecular Weight: 1510.67 g/mol
• Exact Mass: 1509.62
• IUPAC Name: (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: N[C@@H]1C(=O)Cc2ncccc2[C@@H]2CC12.O=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2CC12)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@H]1C(=O)Cc2ncccc2[C@H]2C[C@H]21)c1n[nH]c(CC2=CC=[C+]C=C2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1
• InChI: InChI=1S/2C21H19N5O2.C21H17N5O2.C11H12N2O.C10H9N3O2/c3*27-17-11-16-13(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;12-11-8-4-7(8)6-2-1-3-13-9(6)5-10(11)14;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7/h2*1-8,14-15,19H,9-11H2,(H,24,28)(H,23,25,26);2-8,14-15,19H,9-11H2,(H-,23,24,25,26,28);1-3,7-8,11H,4-5,12H2;1-5H,6H2,(H,14,15)(H,11,12,13)/p+1/t14-,15?,19-;2*14-,15-,19-;7-,8?,11-;/m0010./s1
• InChIKey: OHMPSEZGVKAIDN-NZWGOFOISA-O
• XLogP: 6.99
• TPSA: 436.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1510.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 159995540) is (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 N[C@@H]1C(=O)Cc2ncccc2[C@@H]2CC12.O=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2CC12)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@@H]1C(=O)Cc2ncccc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1.O=C(N[C@H]1C(=O)Cc2ncccc2[C@H]2C[C@H]21)c1n[nH]c(CC2=CC=[C+]C=C2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1.

What is the InChIKey of (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 OHMPSEZGVKAIDN-NZWGOFOISA-O. The full InChI is InChI=1S/2C21H19N5O2.C21H17N5O2.C11H12N2O.C10H9N3O2/c3*27-17-11-16-13(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;12-11-8-4-7(8)6-2-1-3-13-9(6)5-10(11)14;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7/h2*1-8,14-15,19H,9-11H2,(H,24,28)(H,23,25,26);2-8,14-15,19H,9-11H2,(H-,23,24,25,26,28);1-3,7-8,11H,4-5,12H2;1-5H,6H2,(H,14,15)(H,11,12,13)/p+1/t14-,15?,19-;2*14-,15-,19-;7-,8?,11-;/m0010./s1.

What are the key properties of (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?

(2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 1510.67 g/mol, XLogP of 6.99, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-amino-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;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,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-1H-1,2,4-triazole-3-carboxylic acid;5-(cyclohexatrienylmethyl)-N-[(2S,4R,5R)-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 159995540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).