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

C21H20ClF3N4OS — CID 1319265

IUPAC2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N4OS/c1-2-10-29-18(11-14-6-4-3-5-7-14)27-28-20(29)31-13-19(30)26-15-8-9-17(22)16(12-15)21(23,24)25/h3-9,12H,2,10-11,13H2,1H3,(H,26,30)
InChIKeyGBRJKHHKGCFPJN-UHFFFAOYSA-N
MW468.93 g/mol
LogP5.68
Rot. Bonds8

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

2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1319265) has the molecular formula C21H20ClF3N4OS and a molecular weight of 468.93 g/mol. Its IUPAC name is 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID1319265
Molecular FormulaC21H20ClF3N4OS
Molecular Weight468.93 g/mol
Exact Mass468.10
IUPAC Name2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N4OS/c1-2-10-29-18(11-14-6-4-3-5-7-14)27-28-20(29)31-13-19(30)26-15-8-9-17(22)16(12-15)21(23,24)25/h3-9,12H,2,10-11,13H2,1H3,(H,26,30)
InChIKeyGBRJKHHKGCFPJN-UHFFFAOYSA-N
XLogP5.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1315927
ethyl 5-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-chlorobenzoate
CID 126216056
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1130205
2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1304438
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7388092
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352480

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 1319265) is 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GBRJKHHKGCFPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4OS/c1-2-10-29-18(11-14-6-4-3-5-7-14)27-28-20(29)31-13-19(30)26-15-8-9-17(22)16(12-15)21(23,24)25/h3-9,12H,2,10-11,13H2,1H3,(H,26,30).
What are the key properties of 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 468.93 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1319265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).