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

C22H23F3N4OS — CID 30317126

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H23F3N4OS/c1-4-29-20(18-8-6-5-7-15(18)2)26-27-21(29)31-14-19(30)28(3)13-16-9-11-17(12-10-16)22(23,24)25/h5-12H,4,13-14H2,1-3H3
InChIKeyKANDOBMMMFEQIN-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.04
Rot. Bonds7

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

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 30317126) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID30317126
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H23F3N4OS/c1-4-29-20(18-8-6-5-7-15(18)2)26-27-21(29)31-14-19(30)28(3)13-16-9-11-17(12-10-16)22(23,24)25/h5-12H,4,13-14H2,1-3H3
InChIKeyKANDOBMMMFEQIN-UHFFFAOYSA-N
XLogP5.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317114
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 36714398
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8882906
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815663
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24574107
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19729851
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 55319518
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 41423634
N-[(4-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784651
N-cyclopropyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55389475
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047370
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55372225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 30317126) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CCn1c(SCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is KANDOBMMMFEQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-4-29-20(18-8-6-5-7-15(18)2)26-27-21(29)31-14-19(30)28(3)13-16-9-11-17(12-10-16)22(23,24)25/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 30317126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).