N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline

C17H12Cl3N5O3 — CID 15323349

IUPACN-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline
SMILESCOc1ccc(N/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C17H12Cl3N5O3/c1-28-11-8-6-10(7-9-11)21-17(15(25(26)27)14(18)16(19)20)24-13-5-3-2-4-12(13)22-23-24/h2-9,21H,1H3/b17-15-
InChIKeyRJQYIQVBRAQWTE-ICFOKQHNSA-N
MW440.67 g/mol
LogP4.84
Rot. Bonds6

About N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline

N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline (PubChem CID 15323349) has the molecular formula C17H12Cl3N5O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline
PubChem CID15323349
Molecular FormulaC17H12Cl3N5O3
Molecular Weight440.67 g/mol
Exact Mass439.00
IUPAC NameN-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline
SMILESCOc1ccc(N/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1
InChIInChI=1S/C17H12Cl3N5O3/c1-28-11-8-6-10(7-9-11)21-17(15(25(26)27)14(18)16(19)20)24-13-5-3-2-4-12(13)22-23-24/h2-9,21H,1H3/b17-15-
InChIKeyRJQYIQVBRAQWTE-ICFOKQHNSA-N
XLogP4.84
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline?
The IUPAC name of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline (CID 15323349) is N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline?
The canonical SMILES for N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline is COc1ccc(N/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1.
What is the InChIKey of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline?
The InChIKey is RJQYIQVBRAQWTE-ICFOKQHNSA-N. The full InChI is InChI=1S/C17H12Cl3N5O3/c1-28-11-8-6-10(7-9-11)21-17(15(25(26)27)14(18)16(19)20)24-13-5-3-2-4-12(13)22-23-24/h2-9,21H,1H3/b17-15-.
What are the key properties of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline?
N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline has a molecular weight of 440.67 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline is sourced from PubChem (CID 15323349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).