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

C24H18F3N3O3S — CID 66825177

IUPAC4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3N3O3S/c25-24(26,27)17-9-5-15(6-10-17)16-7-11-18(12-8-16)34-21(23(32)33)13-14-30-22(31)19-3-1-2-4-20(19)28-29-30/h1-12,21H,13-14H2,(H,32,33)
InChIKeyFMRFCBVIBIYMHU-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.11
Rot. Bonds7

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

4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid (PubChem CID 66825177) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
PubChem CID66825177
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18F3N3O3S/c25-24(26,27)17-9-5-15(6-10-17)16-7-11-18(12-8-16)34-21(23(32)33)13-14-30-22(31)19-3-1-2-4-20(19)28-29-30/h1-12,21H,13-14H2,(H,32,33)
InChIKeyFMRFCBVIBIYMHU-UHFFFAOYSA-N
XLogP5.11
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid (CID 66825177) is 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
The InChIKey is FMRFCBVIBIYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c25-24(26,27)17-9-5-15(6-10-17)16-7-11-18(12-8-16)34-21(23(32)33)13-14-30-22(31)19-3-1-2-4-20(19)28-29-30/h1-12,21H,13-14H2,(H,32,33).
What are the key properties of 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid?
4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid has a molecular weight of 485.49 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66825177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).