2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide

C28H22F3N5OS2 — CID 4679624

IUPAC2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C28H22F3N5OS2/c1-18-10-12-21(13-11-18)32-26(37)23-16-38-25(33-23)17-39-27-35-34-24(14-19-6-3-2-4-7-19)36(27)22-9-5-8-20(15-22)28(29,30)31/h2-13,15-16H,14,17H2,1H3,(H,32,37)
InChIKeySLQFDKJEISXWBC-UHFFFAOYSA-N
MW565.65 g/mol
LogP7.19
Rot. Bonds8

About 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 4679624) has the molecular formula C28H22F3N5OS2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID4679624
Molecular FormulaC28H22F3N5OS2
Molecular Weight565.65 g/mol
Exact Mass565.12
IUPAC Name2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C28H22F3N5OS2/c1-18-10-12-21(13-11-18)32-26(37)23-16-38-25(33-23)17-39-27-35-34-24(14-19-6-3-2-4-7-19)36(27)22-9-5-8-20(15-22)28(29,30)31/h2-13,15-16H,14,17H2,1H3,(H,32,37)
InChIKeySLQFDKJEISXWBC-UHFFFAOYSA-N
XLogP7.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 42769790
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3625683
N-(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3882169
N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5033077
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
[2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3981229
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 42769765
N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3947166
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769754
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 3934123
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3934124

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide (CID 4679624) is 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SLQFDKJEISXWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5OS2/c1-18-10-12-21(13-11-18)32-26(37)23-16-38-25(33-23)17-39-27-35-34-24(14-19-6-3-2-4-7-19)36(27)22-9-5-8-20(15-22)28(29,30)31/h2-13,15-16H,14,17H2,1H3,(H,32,37).
What are the key properties of 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4679624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).