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

C30H23F3N4O2S — CID 18873950

IUPAC4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C30H23F3N4O2S/c1-39-26-16-14-25(15-17-26)37-27(21-6-3-2-4-7-21)35-36-29(37)40-19-20-10-12-22(13-11-20)28(38)34-24-9-5-8-23(18-24)30(31,32)33/h2-18H,19H2,1H3,(H,34,38)
InChIKeyZUFIOLGQMFIGKP-UHFFFAOYSA-N
MW560.60 g/mol
LogP7.51
Rot. Bonds8

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

4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 18873950) has the molecular formula C30H23F3N4O2S and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID18873950
Molecular FormulaC30H23F3N4O2S
Molecular Weight560.60 g/mol
Exact Mass560.15
IUPAC Name4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C30H23F3N4O2S/c1-39-26-16-14-25(15-17-26)37-27(21-6-3-2-4-7-21)35-36-29(37)40-19-20-10-12-22(13-11-20)28(38)34-24-9-5-8-23(18-24)30(31,32)33/h2-18H,19H2,1H3,(H,34,38)
InChIKeyZUFIOLGQMFIGKP-UHFFFAOYSA-N
XLogP7.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4320054
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140065
4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830335
4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide
CID 5311959
N-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810718
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 18873950) is 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc(-n2c(SCc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZUFIOLGQMFIGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O2S/c1-39-26-16-14-25(15-17-26)37-27(21-6-3-2-4-7-21)35-36-29(37)40-19-20-10-12-22(13-11-20)28(38)34-24-9-5-8-23(18-24)30(31,32)33/h2-18H,19H2,1H3,(H,34,38).
What are the key properties of 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 560.60 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 18873950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).