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

C20H27ClF3N5OS — CID 3874047

IUPAC2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(CC)N(C)C
InChIInChI=1S/C20H27ClF3N5OS/c1-5-7-10-29-18(16(6-2)28(3)4)26-27-19(29)31-12-17(30)25-15-11-13(20(22,23)24)8-9-14(15)21/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,25,30)
InChIKeyYAMLUCXCQZKBTJ-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.49
Rot. Bonds10

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

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 3874047) has the molecular formula C20H27ClF3N5OS and a molecular weight of 477.98 g/mol. Its IUPAC name is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID3874047
Molecular FormulaC20H27ClF3N5OS
Molecular Weight477.98 g/mol
Exact Mass477.16
IUPAC Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(CC)N(C)C
InChIInChI=1S/C20H27ClF3N5OS/c1-5-7-10-29-18(16(6-2)28(3)4)26-27-19(29)31-12-17(30)25-15-11-13(20(22,23)24)8-9-14(15)21/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,25,30)
InChIKeyYAMLUCXCQZKBTJ-UHFFFAOYSA-N
XLogP5.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 3232001
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-cyclopentyl-1H-imidazol-2-yl)thio)acetamide
CID 16033189
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073586
N-(2-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855124
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(2-chloro-phenyl)-urea
CID 645127
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 3874047) is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C(CC)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YAMLUCXCQZKBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N5OS/c1-5-7-10-29-18(16(6-2)28(3)4)26-27-19(29)31-12-17(30)25-15-11-13(20(22,23)24)8-9-14(15)21/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,25,30).
What are the key properties of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide?
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 477.98 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3874047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).