2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C9H2Cl3F3N2O2S2 — CID 71384567

IUPAC2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESO=S(=O)(c1nnc(C(F)(F)F)s1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H2Cl3F3N2O2S2/c10-3-1-5(12)6(2-4(3)11)21(18,19)8-17-16-7(20-8)9(13,14)15/h1-2H
InChIKeyCUMRTMGHXJDQRY-UHFFFAOYSA-N
MW397.61 g/mol
LogP4.35
Rot. Bonds2

About 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 71384567) has the molecular formula C9H2Cl3F3N2O2S2 and a molecular weight of 397.61 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID71384567
Molecular FormulaC9H2Cl3F3N2O2S2
Molecular Weight397.61 g/mol
Exact Mass395.86
IUPAC Name2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESO=S(=O)(c1nnc(C(F)(F)F)s1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H2Cl3F3N2O2S2/c10-3-1-5(12)6(2-4(3)11)21(18,19)8-17-16-7(20-8)9(13,14)15/h1-2H
InChIKeyCUMRTMGHXJDQRY-UHFFFAOYSA-N
XLogP4.35
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 71384567) is 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole is O=S(=O)(c1nnc(C(F)(F)F)s1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is CUMRTMGHXJDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl3F3N2O2S2/c10-3-1-5(12)6(2-4(3)11)21(18,19)8-17-16-7(20-8)9(13,14)15/h1-2H.
What are the key properties of 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 397.61 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 71384567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).