6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C22H18Cl3F3N4O2 — CID 52918253

IUPAC6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C22H18Cl3F3N4O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(26,27)28)11-32-17-10-15(24)9-16(25)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12H2
InChIKeySQEQQCICFNBUOP-UHFFFAOYSA-N
MW533.77 g/mol
LogP5.90
Rot. Bonds7

About 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 52918253) has the molecular formula C22H18Cl3F3N4O2 and a molecular weight of 533.77 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID52918253
Molecular FormulaC22H18Cl3F3N4O2
Molecular Weight533.77 g/mol
Exact Mass532.04
IUPAC Name6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C22H18Cl3F3N4O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(26,27)28)11-32-17-10-15(24)9-16(25)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12H2
InChIKeySQEQQCICFNBUOP-UHFFFAOYSA-N
XLogP5.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.77
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one 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

6,8-dichloro-4-((5-(4-chlorophenethyl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 52918252
8-chloro-4-((5-(4-chlorobenzylthio)-4-ethyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54579981
6-chloro-4-((5-(4-chlorophenethyl)-4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54579982
6-chloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carbonitrile
CID 54580869
6,8-dichloro-4-((5-((4-chlorophenoxy)methyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580870
6,8-dichloro-4-((5-(pyridin-2-yl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580871
6,8-dichloro-4-((5-(5-chloropyridin-2-yl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580872
rac-6,8-dichloro-4-((5-(2-phenylcyclopropyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580873
6-chloro-4-((5-(4-chlorophenethyl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580976
6-chloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54580977
rac-6,8-dichloro-4-((5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54581929
4-((5-(4-chlorobenzylthio)-4-ethyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54581992

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 52918253) is 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is SQEQQCICFNBUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N4O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(26,27)28)11-32-17-10-15(24)9-16(25)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12H2.
What are the key properties of 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 533.77 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 52918253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).