2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide

C21H25N5OS — CID 55366523

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1ccccc1
InChIInChI=1S/C21H25N5OS/c1-3-7-18(16-8-5-4-6-9-16)23-19(27)14-28-21-25-24-20(26(21)22)17-12-10-15(2)11-13-17/h4-6,8-13,18H,3,7,14,22H2,1-2H3,(H,23,27)
InChIKeyFTKKSOVKYWHYGD-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.72
Rot. Bonds8

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide (PubChem CID 55366523) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
PubChem CID55366523
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1ccccc1
InChIInChI=1S/C21H25N5OS/c1-3-7-18(16-8-5-4-6-9-16)23-19(27)14-28-21-25-24-20(26(21)22)17-12-10-15(2)11-13-17/h4-6,8-13,18H,3,7,14,22H2,1-2H3,(H,23,27)
InChIKeyFTKKSOVKYWHYGD-UHFFFAOYSA-N
XLogP3.72
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495525
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797573
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-diphenylethyl)acetamide
CID 46814228
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797853
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8522868
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9408369
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 78503288
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7863483

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide (CID 55366523) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
The InChIKey is FTKKSOVKYWHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-7-18(16-8-5-4-6-9-16)23-19(27)14-28-21-25-24-20(26(21)22)17-12-10-15(2)11-13-17/h4-6,8-13,18H,3,7,14,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 55366523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).