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

C20H23N5O2S — CID 7743076

IUPAC2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCCCCc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N
InChIInChI=1S/C20H23N5O2S/c1-2-3-9-18-23-24-20(25(18)21)28-14-19(26)22-15-10-12-17(13-11-15)27-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14,21H2,1H3,(H,22,26)
InChIKeyIUJFTXLVKNNKLL-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.86
Rot. Bonds9

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

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 7743076) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID7743076
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCCCCc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N
InChIInChI=1S/C20H23N5O2S/c1-2-3-9-18-23-24-20(25(18)21)28-14-19(26)22-15-10-12-17(13-11-15)27-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14,21H2,1H3,(H,22,26)
InChIKeyIUJFTXLVKNNKLL-UHFFFAOYSA-N
XLogP3.86
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7743131
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 7728816
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 18285275
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 27045966
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 7743076) is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide is CCCCc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is IUJFTXLVKNNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-3-9-18-23-24-20(25(18)21)28-14-19(26)22-15-10-12-17(13-11-15)27-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14,21H2,1H3,(H,22,26).
What are the key properties of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 7743076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).