N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide

C30H23BrCl2N4OS — CID 42746726

IUPACN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
SMILESO=C(NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1ccccc1Br
InChIInChI=1S/C30H23BrCl2N4OS/c31-24-14-8-7-13-23(24)29(38)34-26(17-20-9-3-1-4-10-20)28-35-36-30(39-19-21-11-5-2-6-12-21)37(28)27-16-15-22(32)18-25(27)33/h1-16,18,26H,17,19H2,(H,34,38)
InChIKeyGPDIPTJPQVNYCN-UHFFFAOYSA-N
MW638.42 g/mol
LogP8.34
Rot. Bonds9

About N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide (PubChem CID 42746726) has the molecular formula C30H23BrCl2N4OS and a molecular weight of 638.42 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
PubChem CID42746726
Molecular FormulaC30H23BrCl2N4OS
Molecular Weight638.42 g/mol
Exact Mass636.02
IUPAC NameN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
SMILESO=C(NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1ccccc1Br
InChIInChI=1S/C30H23BrCl2N4OS/c31-24-14-8-7-13-23(24)29(38)34-26(17-20-9-3-1-4-10-20)28-35-36-30(39-19-21-11-5-2-6-12-21)37(28)27-16-15-22(32)18-25(27)33/h1-16,18,26H,17,19H2,(H,34,38)
InChIKeyGPDIPTJPQVNYCN-UHFFFAOYSA-N
XLogP8.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.42
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
CID 42747040
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
CID 4274572
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
CID 5227992
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
CID 3968057
2-bromo-N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3302940
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 4668939
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
CID 3302431

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide (CID 42746726) is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide is O=C(NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)c1ccccc1Br.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide?
The InChIKey is GPDIPTJPQVNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrCl2N4OS/c31-24-14-8-7-13-23(24)29(38)34-26(17-20-9-3-1-4-10-20)28-35-36-30(39-19-21-11-5-2-6-12-21)37(28)27-16-15-22(32)18-25(27)33/h1-16,18,26H,17,19H2,(H,34,38).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide?
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide has a molecular weight of 638.42 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide is sourced from PubChem (CID 42746726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).