N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride

C89H91ClN20O9 — CID 161249946

About N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride

N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride (PubChem CID 161249946) has the molecular formula C89H91ClN20O9 and a molecular weight of 1620.29 g/mol. Its IUPAC name is N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride
• PubChem CID: 161249946
• Molecular Formula: C89H91ClN20O9
• Molecular Weight: 1620.29 g/mol
• Exact Mass: 1618.70
• IUPAC Name: N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride
• SMILES: C.CN1C(=O)C(N)C2CC2c2ccccc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C2CC2c2ccccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)[C@H]2C[C@H]2c2ccccc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)[C@@H]2C[C@@H]2c2ccccc21.Cl.O=C(O)c1n[nH]c(Cc2ccccc2)n1
• InChI: InChI=1S/3C22H21N5O2.C12H14N2O.C10H9N3O2.CH4.ClH/c3*1-27-17-10-6-5-9-14(17)15-12-16(15)19(22(27)29)24-21(28)20-23-18(25-26-20)11-13-7-3-2-4-8-13;1-14-10-5-3-2-4-7(10)8-6-9(8)11(13)12(14)15;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;;/h3*2-10,15-16,19H,11-12H2,1H3,(H,24,28)(H,23,25,26);2-5,8-9,11H,6,13H2,1H3;1-5H,6H2,(H,14,15)(H,11,12,13);1H4;1H/t2*15-,16-,19-;;;;;/m10...../s1
• InChIKey: RMSSPSYYRQVGDT-MJEIRIFQSA-N
• XLogP: 10.07
• TPSA: 398.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1620.29
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride?

The IUPAC name of N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride (CID 161249946) is N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride.

What is the SMILES notation for N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride?

The canonical SMILES for N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride is C.CN1C(=O)C(N)C2CC2c2ccccc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)C2CC2c2ccccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)[C@H]2C[C@H]2c2ccccc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)[C@@H]2C[C@@H]2c2ccccc21.Cl.O=C(O)c1n[nH]c(Cc2ccccc2)n1.

What is the InChIKey of N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride?

The InChIKey is RMSSPSYYRQVGDT-MJEIRIFQSA-N. The full InChI is InChI=1S/3C22H21N5O2.C12H14N2O.C10H9N3O2.CH4.ClH/c3*1-27-17-10-6-5-9-14(17)15-12-16(15)19(22(27)29)24-21(28)20-23-18(25-26-20)11-13-7-3-2-4-8-13;1-14-10-5-3-2-4-7(10)8-6-9(8)11(13)12(14)15;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;;/h3*2-10,15-16,19H,11-12H2,1H3,(H,24,28)(H,23,25,26);2-5,8-9,11H,6,13H2,1H3;1-5H,6H2,(H,14,15)(H,11,12,13);1H4;1H/t2*15-,16-,19-;;;;;/m10...../s1.

What are the key properties of N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride?

N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride has a molecular weight of 1620.29 g/mol, XLogP of 10.07, 15 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 161249946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).