2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione

C16H12Cl2N4O4 — CID 22339553

IUPAC2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1N
InChIInChI=1S/C16H12Cl2N4O4/c1-25-13-3-2-9(6-12(13)19)26-15-10(17)4-8(5-11(15)18)22-16(24)21-14(23)7-20-22/h2-7H,19H2,1H3,(H,21,23,24)
InChIKeyPNNATMHVGIVBNV-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.61
Rot. Bonds4

About 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione

2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339553) has the molecular formula C16H12Cl2N4O4 and a molecular weight of 395.20 g/mol. Its IUPAC name is 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339553
Molecular FormulaC16H12Cl2N4O4
Molecular Weight395.20 g/mol
Exact Mass394.02
IUPAC Name2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1N
InChIInChI=1S/C16H12Cl2N4O4/c1-25-13-3-2-9(6-12(13)19)26-15-10(17)4-8(5-11(15)18)22-16(24)21-14(23)7-20-22/h2-7H,19H2,1H3,(H,21,23,24)
InChIKeyPNNATMHVGIVBNV-UHFFFAOYSA-N
XLogP2.61
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione (CID 22339553) is 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione is COc1ccc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1N.
What is the InChIKey of 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is PNNATMHVGIVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O4/c1-25-13-3-2-9(6-12(13)19)26-15-10(17)4-8(5-11(15)18)22-16(24)21-14(23)7-20-22/h2-7H,19H2,1H3,(H,21,23,24).
What are the key properties of 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 395.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).