2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid

C14H9Cl6N3O2S — CID 162172105

IUPAC2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)C(=O)O
InChIInChI=1S/C14H9Cl6N3O2S/c1-6(10(24)25)26-8-4-2-7(3-5-8)9-21-11(13(15,16)17)23-12(22-9)14(18,19)20/h2-6H,1H3,(H,24,25)
InChIKeyZNXURZIMHLXLDP-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.76
Rot. Bonds4

About 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid

2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 162172105) has the molecular formula C14H9Cl6N3O2S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID162172105
Molecular FormulaC14H9Cl6N3O2S
Molecular Weight496.03 g/mol
Exact Mass492.85
IUPAC Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)C(=O)O
InChIInChI=1S/C14H9Cl6N3O2S/c1-6(10(24)25)26-8-4-2-7(3-5-8)9-21-11(13(15,16)17)23-12(22-9)14(18,19)20/h2-6H,1H3,(H,24,25)
InChIKeyZNXURZIMHLXLDP-UHFFFAOYSA-N
XLogP5.76
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid 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

2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
CID 123622440
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline
CID 89122539
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
CID 142239085
1-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]ethanone
CID 58875675
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid
CID 172718870
2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
CID 82045199
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid (CID 162172105) is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid is CC(Sc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is ZNXURZIMHLXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6N3O2S/c1-6(10(24)25)26-8-4-2-7(3-5-8)9-21-11(13(15,16)17)23-12(22-9)14(18,19)20/h2-6H,1H3,(H,24,25).
What are the key properties of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid?
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 496.03 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 162172105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).