4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine

C16H10Cl3N7O3 — CID 132523379

IUPAC4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H10Cl3N7O3/c1-29-13-6-8(20-16-22-14(18)21-15(19)23-16)2-4-12(13)25-24-11-5-3-9(26(27)28)7-10(11)17/h2-7H,1H3,(H,20,21,22,23)/b25-24+
InChIKeyDUSCLTFLZOUKKL-OCOZRVBESA-N
MW454.66 g/mol
LogP5.91
Rot. Bonds6

About 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine

4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine (PubChem CID 132523379) has the molecular formula C16H10Cl3N7O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine
PubChem CID132523379
Molecular FormulaC16H10Cl3N7O3
Molecular Weight454.66 g/mol
Exact Mass452.99
IUPAC Name4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H10Cl3N7O3/c1-29-13-6-8(20-16-22-14(18)21-15(19)23-16)2-4-12(13)25-24-11-5-3-9(26(27)28)7-10(11)17/h2-7H,1H3,(H,20,21,22,23)/b25-24+
InChIKeyDUSCLTFLZOUKKL-OCOZRVBESA-N
XLogP5.91
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylaniline
CID 86081155
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
sodium [(2-methoxy-4-nitrophenyl)diazenyl]cyanamide
CID 170844614
2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate
CID 57356757
3-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1-N,1-N-diethyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diamine
CID 102149168
4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 86176201
N-(4-chloro-3-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 107623697
6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
CID 57328727
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8956878
N-(2-chloro-4-nitrophenyl)methanimine
CID 142216814
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine (CID 132523379) is 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine is COc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine?
The InChIKey is DUSCLTFLZOUKKL-OCOZRVBESA-N. The full InChI is InChI=1S/C16H10Cl3N7O3/c1-29-13-6-8(20-16-22-14(18)21-15(19)23-16)2-4-12(13)25-24-11-5-3-9(26(27)28)7-10(11)17/h2-7H,1H3,(H,20,21,22,23)/b25-24+.
What are the key properties of 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine?
4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine has a molecular weight of 454.66 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methoxyphenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 132523379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).