2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione

C21H20Cl2N4O4 — CID 22339741

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(CN4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H20Cl2N4O4/c22-16-9-14(27-21(30)25-19(29)11-24-27)10-17(23)20(16)31-15-4-5-18(28)13(8-15)12-26-6-2-1-3-7-26/h4-5,8-11,28H,1-3,6-7,12H2,(H,25,29,30)
InChIKeySVUAACWJLZCBSN-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.71
Rot. Bonds5

About 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339741) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339741
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(CN4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H20Cl2N4O4/c22-16-9-14(27-21(30)25-19(29)11-24-27)10-17(23)20(16)31-15-4-5-18(28)13(8-15)12-26-6-2-1-3-7-26/h4-5,8-11,28H,1-3,6-7,12H2,(H,25,29,30)
InChIKeySVUAACWJLZCBSN-UHFFFAOYSA-N
XLogP3.71
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339741) is 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(CN4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is SVUAACWJLZCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4/c22-16-9-14(27-21(30)25-19(29)11-24-27)10-17(23)20(16)31-15-4-5-18(28)13(8-15)12-26-6-2-1-3-7-26/h4-5,8-11,28H,1-3,6-7,12H2,(H,25,29,30).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 463.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).