2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C24H22F3N5OS — CID 20873835

IUPAC2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H22F3N5OS/c1-16-5-11-19(12-6-16)32-21(14-20-4-3-13-31(20)2)29-30-23(32)34-15-22(33)28-18-9-7-17(8-10-18)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,28,33)
InChIKeyDZPNAAXRBJWVPG-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.25
Rot. Bonds7

About 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 20873835) has the molecular formula C24H22F3N5OS and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID20873835
Molecular FormulaC24H22F3N5OS
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Name2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H22F3N5OS/c1-16-5-11-19(12-6-16)32-21(14-20-4-3-13-31(20)2)29-30-23(32)34-15-22(33)28-18-9-7-17(8-10-18)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,28,33)
InChIKeyDZPNAAXRBJWVPG-UHFFFAOYSA-N
XLogP5.25
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20873883
N-(3-chloro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873823
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308639
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 20873875
N-(4-acetylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308375
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2150058
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 27545708
2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20865190
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 5307846
N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873852
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 16806653
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 20865151

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 20873835) is 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DZPNAAXRBJWVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5OS/c1-16-5-11-19(12-6-16)32-21(14-20-4-3-13-31(20)2)29-30-23(32)34-15-22(33)28-18-9-7-17(8-10-18)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,28,33).
What are the key properties of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 485.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20873835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).