6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

C19H9Cl3F3N5O3 — CID 168966447

IUPAC6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3ccc4nc(C(F)(F)F)cc(Cl)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H9Cl3F3N5O3/c20-10-6-14(19(23,24)25)27-13-2-1-8(5-9(10)13)33-15-11(21)3-7(4-12(15)22)30-18(32)28-17(31)16(26)29-30/h1-6H,(H2,26,29)(H,28,31,32)
InChIKeyFTIBEVKHRBTTBF-UHFFFAOYSA-N
MW518.67 g/mol
LogP4.82
Rot. Bonds3

About 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966447) has the molecular formula C19H9Cl3F3N5O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966447
Molecular FormulaC19H9Cl3F3N5O3
Molecular Weight518.67 g/mol
Exact Mass516.97
IUPAC Name6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3ccc4nc(C(F)(F)F)cc(Cl)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H9Cl3F3N5O3/c20-10-6-14(19(23,24)25)27-13-2-1-8(5-9(10)13)33-15-11(21)3-7(4-12(15)22)30-18(32)28-17(31)16(26)29-30/h1-6H,(H2,26,29)(H,28,31,32)
InChIKeyFTIBEVKHRBTTBF-UHFFFAOYSA-N
XLogP4.82
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966447) is 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Nc1nn(-c2cc(Cl)c(Oc3ccc4nc(C(F)(F)F)cc(Cl)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FTIBEVKHRBTTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl3F3N5O3/c20-10-6-14(19(23,24)25)27-13-2-1-8(5-9(10)13)33-15-11(21)3-7(4-12(15)22)30-18(32)28-17(31)16(26)29-30/h1-6H,(H2,26,29)(H,28,31,32).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 518.67 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).