2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide

C22H27N5OS — CID 46305853

IUPAC2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C(C)C)n1c(N)nnc1SCc1ccccc1
InChIInChI=1S/C22H27N5OS/c1-4-19(20(28)24-18-13-9-8-12-17(18)15(2)3)27-21(23)25-26-22(27)29-14-16-10-6-5-7-11-16/h5-13,15,19H,4,14H2,1-3H3,(H2,23,25)(H,24,28)
InChIKeyXLWZBTFASPFQTM-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.87
Rot. Bonds8

About 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide

2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide (PubChem CID 46305853) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
PubChem CID46305853
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C(C)C)n1c(N)nnc1SCc1ccccc1
InChIInChI=1S/C22H27N5OS/c1-4-19(20(28)24-18-13-9-8-12-17(18)15(2)3)27-21(23)25-26-22(27)29-14-16-10-6-5-7-11-16/h5-13,15,19H,4,14H2,1-3H3,(H2,23,25)(H,24,28)
InChIKeyXLWZBTFASPFQTM-UHFFFAOYSA-N
XLogP4.87
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305379
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
CID 46305865
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46305428
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46305761
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide
CID 58676321
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
CID 46306059

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
The IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide (CID 46305853) is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
The canonical SMILES for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide is CCC(C(=O)Nc1ccccc1C(C)C)n1c(N)nnc1SCc1ccccc1.
What is the InChIKey of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
The InChIKey is XLWZBTFASPFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-4-19(20(28)24-18-13-9-8-12-17(18)15(2)3)27-21(23)25-26-22(27)29-14-16-10-6-5-7-11-16/h5-13,15,19H,4,14H2,1-3H3,(H2,23,25)(H,24,28).
What are the key properties of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide has a molecular weight of 409.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 46305853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).