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

C29H19BrClF3N4OS — CID 18830335

IUPAC4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C29H19BrClF3N4OS/c30-22-13-10-19(11-14-22)26-36-37-28(38(26)23-4-2-1-3-5-23)40-17-18-6-8-20(9-7-18)27(39)35-25-16-21(29(32,33)34)12-15-24(25)31/h1-16H,17H2,(H,35,39)
InChIKeyUSSUODGWKCXVMU-UHFFFAOYSA-N
MW643.92 g/mol
LogP8.91
Rot. Bonds7

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

4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 18830335) has the molecular formula C29H19BrClF3N4OS and a molecular weight of 643.92 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
PubChem CID18830335
Molecular FormulaC29H19BrClF3N4OS
Molecular Weight643.92 g/mol
Exact Mass642.01
IUPAC Name4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C29H19BrClF3N4OS/c30-22-13-10-19(11-14-22)26-36-37-28(38(26)23-4-2-1-3-5-23)40-17-18-6-8-20(9-7-18)27(39)35-25-16-21(29(32,33)34)12-15-24(25)31/h1-16H,17H2,(H,35,39)
InChIKeyUSSUODGWKCXVMU-UHFFFAOYSA-N
XLogP8.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.92
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 4562203
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
CID 126129121
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18873950
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 19729421
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830325
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-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 44912357

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide (CID 18830335) is 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is USSUODGWKCXVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClF3N4OS/c30-22-13-10-19(11-14-22)26-36-37-28(38(26)23-4-2-1-3-5-23)40-17-18-6-8-20(9-7-18)27(39)35-25-16-21(29(32,33)34)12-15-24(25)31/h1-16H,17H2,(H,35,39).
What are the key properties of 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide?
4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 643.92 g/mol, XLogP of 8.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 18830335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).