N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide

C17H13BrCl2F3N5OS — CID 143610152

IUPACN-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)n1c(Br)nnc1-c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13BrCl2F3N5OS/c1-8(2)28-15(25-26-16(28)18)14-13(5-9(19)7-24-14)27-30(29)10-3-4-12(20)11(6-10)17(21,22)23/h3-8,27H,1-2H3
InChIKeyAGAMZQXTVZVAST-UHFFFAOYSA-N
MW543.20 g/mol
LogP6.14
Rot. Bonds5

About N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide

N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143610152) has the molecular formula C17H13BrCl2F3N5OS and a molecular weight of 543.20 g/mol. Its IUPAC name is N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide
PubChem CID143610152
Molecular FormulaC17H13BrCl2F3N5OS
Molecular Weight543.20 g/mol
Exact Mass540.94
IUPAC NameN-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)n1c(Br)nnc1-c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13BrCl2F3N5OS/c1-8(2)28-15(25-26-16(28)18)14-13(5-9(19)7-24-14)27-30(29)10-3-4-12(20)11(6-10)17(21,22)23/h3-8,27H,1-2H3
InChIKeyAGAMZQXTVZVAST-UHFFFAOYSA-N
XLogP6.14
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.20
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(5-chloro-2-formyl-3-pyridinyl)-3-(trifluoromethyl)benzenesulfinamide;ethane
CID 143610499
4-chloro-N'-[5-chloro-2-(5-chloro-4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonohydrazide
CID 87190669
N-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfinylamino]-2-pyridinyl]thiophene-2-sulfinamide
CID 131968416
4-chloro-N-[5-chloro-2-(2,3-dichloropyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
CID 143610452
4-chloro-N-[5-chloro-2-[5-[(dimethylamino)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;dimethyl(methylidene)azanium
CID 159443290
4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24803453
4-tert-butyl-N-[5-chloro-2-[5-(2-hydroxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
CID 24804444
N-[5-chloro-2-(2,4-dimethylpyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfinamide
CID 143262627
3-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]-1,2,4-triazol-4-yl]-4-methoxypyrrolidine-1-carboxylic acid
CID 143610134
4-chloro-N-[5-chloro-2-(2-methoxy-6-methylbenzoyl)-3-pyridinyl]-3-methylbenzenesulfinamide
CID 143262676
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
4-chloro-N-propan-2-yl-3-(trifluoromethyl)aniline
CID 21043795

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide (CID 143610152) is N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide is CC(C)n1c(Br)nnc1-c1ncc(Cl)cc1NS(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is AGAMZQXTVZVAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2F3N5OS/c1-8(2)28-15(25-26-16(28)18)14-13(5-9(19)7-24-14)27-30(29)10-3-4-12(20)11(6-10)17(21,22)23/h3-8,27H,1-2H3.
What are the key properties of N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide?
N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 543.20 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-4-propan-2-yl-1,2,4-triazol-3-yl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143610152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).