4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid

C25H20F3N3O3S — CID 66825101

IUPAC4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
SMILESCc1cccc2c(=O)n(CCC(Sc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)nnc12
InChIInChI=1S/C25H20F3N3O3S/c1-15-3-2-4-20-22(15)29-30-31(23(20)32)14-13-21(24(33)34)35-19-11-7-17(8-12-19)16-5-9-18(10-6-16)25(26,27)28/h2-12,21H,13-14H2,1H3,(H,33,34)
InChIKeyWTERSPJEADFEDM-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.42
Rot. Bonds7

About 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid

4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid (PubChem CID 66825101) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
PubChem CID66825101
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
SMILESCc1cccc2c(=O)n(CCC(Sc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)nnc12
InChIInChI=1S/C25H20F3N3O3S/c1-15-3-2-4-20-22(15)29-30-31(23(20)32)14-13-21(24(33)34)35-19-11-7-17(8-12-19)16-5-9-18(10-6-16)25(26,27)28/h2-12,21H,13-14H2,1H3,(H,33,34)
InChIKeyWTERSPJEADFEDM-UHFFFAOYSA-N
XLogP5.42
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid (CID 66825101) is 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid is Cc1cccc2c(=O)n(CCC(Sc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)nnc12.
What is the InChIKey of 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
The InChIKey is WTERSPJEADFEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-15-3-2-4-20-22(15)29-30-31(23(20)32)14-13-21(24(33)34)35-19-11-7-17(8-12-19)16-5-9-18(10-6-16)25(26,27)28/h2-12,21H,13-14H2,1H3,(H,33,34).
What are the key properties of 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid has a molecular weight of 499.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66825101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).