1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole

C15H12Cl3N5O2 — CID 134844616

IUPAC1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/N1C[C@H]2C[C@H]2C1)n1nnc2ccccc21
InChIInChI=1S/C15H12Cl3N5O2/c16-12(14(17)18)13(23(24)25)15(21-6-8-5-9(8)7-21)22-11-4-2-1-3-10(11)19-20-22/h1-4,8-9H,5-7H2/b15-13-/t8-,9+
InChIKeyITJNQVCJEYIHJU-ZECSFZNESA-N
MW400.65 g/mol
LogP3.67
Rot. Bonds4

About 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole

1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole (PubChem CID 134844616) has the molecular formula C15H12Cl3N5O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole.

Molecular Properties

Compound Name1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole
PubChem CID134844616
Molecular FormulaC15H12Cl3N5O2
Molecular Weight400.65 g/mol
Exact Mass399.01
IUPAC Name1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/N1C[C@H]2C[C@H]2C1)n1nnc2ccccc21
InChIInChI=1S/C15H12Cl3N5O2/c16-12(14(17)18)13(23(24)25)15(21-6-8-5-9(8)7-21)22-11-4-2-1-3-10(11)19-20-22/h1-4,8-9H,5-7H2/b15-13-/t8-,9+
InChIKeyITJNQVCJEYIHJU-ZECSFZNESA-N
XLogP3.67
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole?
The IUPAC name of 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole (CID 134844616) is 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole.
What is the SMILES notation for 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole?
The canonical SMILES for 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/N1C[C@H]2C[C@H]2C1)n1nnc2ccccc21.
What is the InChIKey of 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole?
The InChIKey is ITJNQVCJEYIHJU-ZECSFZNESA-N. The full InChI is InChI=1S/C15H12Cl3N5O2/c16-12(14(17)18)13(23(24)25)15(21-6-8-5-9(8)7-21)22-11-4-2-1-3-10(11)19-20-22/h1-4,8-9H,5-7H2/b15-13-/t8-,9+.
What are the key properties of 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole?
1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole has a molecular weight of 400.65 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]benzotriazole is sourced from PubChem (CID 134844616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).