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

C18H14Cl3N5O4 — CID 98467471

IUPACN-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(N/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1OC
InChIInChI=1S/C18H14Cl3N5O4/c1-29-13-8-7-10(9-14(13)30-2)22-18(16(26(27)28)15(19)17(20)21)25-12-6-4-3-5-11(12)23-24-25/h3-9,22H,1-2H3/b18-16-
InChIKeyMJDIHVWUVZJUMO-VLGSPTGOSA-N
MW470.70 g/mol
LogP4.85
Rot. Bonds7

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

N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline (PubChem CID 98467471) has the molecular formula C18H14Cl3N5O4 and a molecular weight of 470.70 g/mol. Its IUPAC name is N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline
PubChem CID98467471
Molecular FormulaC18H14Cl3N5O4
Molecular Weight470.70 g/mol
Exact Mass469.01
IUPAC NameN-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(N/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1OC
InChIInChI=1S/C18H14Cl3N5O4/c1-29-13-8-7-10(9-14(13)30-2)22-18(16(26(27)28)15(19)17(20)21)25-12-6-4-3-5-11(12)23-24-25/h3-9,22H,1-2H3/b18-16-
InChIKeyMJDIHVWUVZJUMO-VLGSPTGOSA-N
XLogP4.85
TPSA104.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,3Z)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitro-N-phenylbuta-1,3-diene-1,4-diamine
CID 15420884
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
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 156773387
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 58271079
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
4-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)benzamide
CID 17434692
2-(6-chlorobenzotriazol-1-yl)oxy-N-(3,4-dimethoxyphenyl)propanamide
CID 17419510
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
3-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 36842808
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline (CID 98467471) is N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline is COc1ccc(N/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1OC.
What is the InChIKey of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline?
The InChIKey is MJDIHVWUVZJUMO-VLGSPTGOSA-N. The full InChI is InChI=1S/C18H14Cl3N5O4/c1-29-13-8-7-10(9-14(13)30-2)22-18(16(26(27)28)15(19)17(20)21)25-12-6-4-3-5-11(12)23-24-25/h3-9,22H,1-2H3/b18-16-.
What are the key properties of N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline?
N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline has a molecular weight of 470.70 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3,4-dimethoxyaniline is sourced from PubChem (CID 98467471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).