N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide

C28H26BrF3N4OS — CID 44913939

IUPACN-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H26BrF3N4OS/c1-27(2,3)20-9-7-19(8-10-20)25(37)33-16-24-34-35-26(36(24)23-13-11-22(29)12-14-23)38-17-18-5-4-6-21(15-18)28(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37)
InChIKeyZLSSAXIYKLRXET-UHFFFAOYSA-N
MW603.51 g/mol
LogP7.57
Rot. Bonds7

About N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide

N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide (PubChem CID 44913939) has the molecular formula C28H26BrF3N4OS and a molecular weight of 603.51 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
PubChem CID44913939
Molecular FormulaC28H26BrF3N4OS
Molecular Weight603.51 g/mol
Exact Mass602.10
IUPAC NameN-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H26BrF3N4OS/c1-27(2,3)20-9-7-19(8-10-20)25(37)33-16-24-34-35-26(36(24)23-13-11-22(29)12-14-23)38-17-18-5-4-6-21(15-18)28(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37)
InChIKeyZLSSAXIYKLRXET-UHFFFAOYSA-N
XLogP7.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913898
4-butoxy-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913982
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide (CID 44913939) is N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
The InChIKey is ZLSSAXIYKLRXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF3N4OS/c1-27(2,3)20-9-7-19(8-10-20)25(37)33-16-24-34-35-26(36(24)23-13-11-22(29)12-14-23)38-17-18-5-4-6-21(15-18)28(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37).
What are the key properties of N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide?
N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide has a molecular weight of 603.51 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide is sourced from PubChem (CID 44913939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).