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

C24H18BrF3N4OS — CID 44914075

IUPACN-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H18BrF3N4OS/c25-17-12-10-16(11-13-17)15-34-23-31-30-21(32(23)18-6-2-1-3-7-18)14-29-22(33)19-8-4-5-9-20(19)24(26,27)28/h1-13H,14-15H2,(H,29,33)
InChIKeyZOXNCXFWPXBQRT-UHFFFAOYSA-N
MW547.40 g/mol
LogP6.27
Rot. Bonds7

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

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 44914075) has the molecular formula C24H18BrF3N4OS and a molecular weight of 547.40 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID44914075
Molecular FormulaC24H18BrF3N4OS
Molecular Weight547.40 g/mol
Exact Mass546.03
IUPAC NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H18BrF3N4OS/c25-17-12-10-16(11-13-17)15-34-23-31-30-21(32(23)18-6-2-1-3-7-18)14-29-22(33)19-8-4-5-9-20(19)24(26,27)28/h1-13H,14-15H2,(H,29,33)
InChIKeyZOXNCXFWPXBQRT-UHFFFAOYSA-N
XLogP6.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.40
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 26327747
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 40826959
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44914271
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44914145
N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911557
N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911124
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914094
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911084
N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 42433300

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 44914075) is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZOXNCXFWPXBQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N4OS/c25-17-12-10-16(11-13-17)15-34-23-31-30-21(32(23)18-6-2-1-3-7-18)14-29-22(33)19-8-4-5-9-20(19)24(26,27)28/h1-13H,14-15H2,(H,29,33).
What are the key properties of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 547.40 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).