4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C25H22BrClN4O3S2 — CID 3503191

IUPAC4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)c1)N1CCOCC1
InChIInChI=1S/C25H22BrClN4O3S2/c26-20-9-7-18(8-10-20)17-35-25-29-28-24(31(25)22-5-2-4-21(27)16-22)19-3-1-6-23(15-19)36(32,33)30-11-13-34-14-12-30/h1-10,15-16H,11-14,17H2
InChIKeyILYBAPVBNCYVQK-UHFFFAOYSA-N
MW605.97 g/mol
LogP5.66
Rot. Bonds7

About 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 3503191) has the molecular formula C25H22BrClN4O3S2 and a molecular weight of 605.97 g/mol. Its IUPAC name is 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID3503191
Molecular FormulaC25H22BrClN4O3S2
Molecular Weight605.97 g/mol
Exact Mass604.00
IUPAC Name4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)c1)N1CCOCC1
InChIInChI=1S/C25H22BrClN4O3S2/c26-20-9-7-18(8-10-20)17-35-25-29-28-24(31(25)22-5-2-4-21(27)16-22)19-3-1-6-23(15-19)36(32,33)30-11-13-34-14-12-30/h1-10,15-16H,11-14,17H2
InChIKeyILYBAPVBNCYVQK-UHFFFAOYSA-N
XLogP5.66
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.97
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine with MolForge

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Related Compounds

2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2118188
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 4848962
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
2-[[4-(3-methylphenyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3190540
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
4-[4-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 1146575
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2112964
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 41216806

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 3503191) is 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2cccc(Cl)c2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is ILYBAPVBNCYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O3S2/c26-20-9-7-18(8-10-20)17-35-25-29-28-24(31(25)22-5-2-4-21(27)16-22)19-3-1-6-23(15-19)36(32,33)30-11-13-34-14-12-30/h1-10,15-16H,11-14,17H2.
What are the key properties of 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 605.97 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 3503191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).