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

C25H20F4N4OS — CID 83275898

IUPAC2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1nnc(SCc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)n1-c1ccccc1F
InChIInChI=1S/C25H20F4N4OS/c1-16-31-32-24(33(16)22-12-5-4-11-21(22)26)35-15-18-8-2-3-10-20(18)23(34)30-14-17-7-6-9-19(13-17)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyIWISURQKQJPZBE-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.96
Rot. Bonds7

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

2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 83275898) has the molecular formula C25H20F4N4OS and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID83275898
Molecular FormulaC25H20F4N4OS
Molecular Weight500.52 g/mol
Exact Mass500.13
IUPAC Name2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCc1nnc(SCc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)n1-c1ccccc1F
InChIInChI=1S/C25H20F4N4OS/c1-16-31-32-24(33(16)22-12-5-4-11-21(22)26)35-15-18-8-2-3-10-20(18)23(34)30-14-17-7-6-9-19(13-17)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyIWISURQKQJPZBE-UHFFFAOYSA-N
XLogP5.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 83275897
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42810974
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880
N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810985
[2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83286481
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 1199152
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83283967
3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913898
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
N-(furan-2-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810978

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 83275898) is 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is Cc1nnc(SCc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)n1-c1ccccc1F.
What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is IWISURQKQJPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4OS/c1-16-31-32-24(33(16)22-12-5-4-11-21(22)26)35-15-18-8-2-3-10-20(18)23(34)30-14-17-7-6-9-19(13-17)25(27,28)29/h2-13H,14-15H2,1H3,(H,30,34).
What are the key properties of 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 500.52 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 83275898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).