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

C24H19F3N4O2S — CID 2194004

IUPAC2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H19F3N4O2S/c1-33-18-13-11-17(12-14-18)31-22(16-7-3-2-4-8-16)29-30-23(31)34-15-21(32)28-20-10-6-5-9-19(20)24(25,26)27/h2-14H,15H2,1H3,(H,28,32)
InChIKeyDNCXUSJFSRLVRO-UHFFFAOYSA-N
MW484.50 g/mol
LogP5.69
Rot. Bonds7

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

2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2194004) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2194004
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1
InChIInChI=1S/C24H19F3N4O2S/c1-33-18-13-11-17(12-14-18)31-22(16-7-3-2-4-8-16)29-30-23(31)34-15-21(32)28-20-10-6-5-9-19(20)24(25,26)27/h2-14H,15H2,1H3,(H,28,32)
InChIKeyDNCXUSJFSRLVRO-UHFFFAOYSA-N
XLogP5.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2194004) is 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DNCXUSJFSRLVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c1-33-18-13-11-17(12-14-18)31-22(16-7-3-2-4-8-16)29-30-23(31)34-15-21(32)28-20-10-6-5-9-19(20)24(25,26)27/h2-14H,15H2,1H3,(H,28,32).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 484.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2194004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).