2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C25H20F3N5OS — CID 3226382

IUPAC2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc23)cc1
InChIInChI=1S/C25H20F3N5OS/c1-16-10-12-17(13-11-16)14-32-20-8-4-5-9-21(20)33-23(32)30-31-24(33)35-15-22(34)29-19-7-3-2-6-18(19)25(26,27)28/h2-13H,14-15H2,1H3,(H,29,34)
InChIKeyPQPSYMCTQFMGRZ-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.79
Rot. Bonds6

About 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3226382) has the molecular formula C25H20F3N5OS and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3226382
Molecular FormulaC25H20F3N5OS
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc23)cc1
InChIInChI=1S/C25H20F3N5OS/c1-16-10-12-17(13-11-16)14-32-20-8-4-5-9-21(20)33-23(32)30-31-24(33)35-15-22(34)29-19-7-3-2-6-18(19)25(26,27)28/h2-13H,14-15H2,1H3,(H,29,34)
InChIKeyPQPSYMCTQFMGRZ-UHFFFAOYSA-N
XLogP5.79
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 43816368
N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226373
N-butyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2628963
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3364134
N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50830476
2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17306098
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2609434
2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135906706

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3226382) is 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc23)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PQPSYMCTQFMGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5OS/c1-16-10-12-17(13-11-16)14-32-20-8-4-5-9-21(20)33-23(32)30-31-24(33)35-15-22(34)29-19-7-3-2-6-18(19)25(26,27)28/h2-13H,14-15H2,1H3,(H,29,34).
What are the key properties of 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 495.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3226382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).