2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21ClN4OS — CID 1154535

IUPAC2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(N)=O)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN4OS/c1-20(2,3)14-9-7-13(8-10-14)18-23-24-19(27-12-17(22)26)25(18)16-6-4-5-15(21)11-16/h4-11H,12H2,1-3H3,(H2,22,26)
InChIKeyYXMYHLHSTTWWTH-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.46
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154535) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154535
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(N)=O)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN4OS/c1-20(2,3)14-9-7-13(8-10-14)18-23-24-19(27-12-17(22)26)25(18)16-6-4-5-15(21)11-16/h4-11H,12H2,1-3H3,(H2,22,26)
InChIKeyYXMYHLHSTTWWTH-UHFFFAOYSA-N
XLogP4.46
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
1-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3949906
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2114256
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2113733
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]acetamide
CID 6066974

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154535) is 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(N)=O)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YXMYHLHSTTWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-20(2,3)14-9-7-13(8-10-14)18-23-24-19(27-12-17(22)26)25(18)16-6-4-5-15(21)11-16/h4-11H,12H2,1-3H3,(H2,22,26).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 400.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).