2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C20H23N5OS — CID 2644676

IUPAC2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2N)cc1
InChIInChI=1S/C20H23N5OS/c1-20(2,3)15-11-9-14(10-12-15)18-23-24-19(25(18)21)27-13-17(26)22-16-7-5-4-6-8-16/h4-12H,13,21H2,1-3H3,(H,22,26)
InChIKeySRZPBKKUZKLNCF-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.69
Rot. Bonds5

About 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2644676) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2644676
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2N)cc1
InChIInChI=1S/C20H23N5OS/c1-20(2,3)15-11-9-14(10-12-15)18-23-24-19(25(18)21)27-13-17(26)22-16-7-5-4-6-8-16/h4-12H,13,21H2,1-3H3,(H,22,26)
InChIKeySRZPBKKUZKLNCF-UHFFFAOYSA-N
XLogP3.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2645147
methyl 2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2644689
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7650208
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2460888
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2645152
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 78762944
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2644676) is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is SRZPBKKUZKLNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-20(2,3)15-11-9-14(10-12-15)18-23-24-19(25(18)21)27-13-17(26)22-16-7-5-4-6-8-16/h4-12H,13,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 381.51 g/mol, XLogP of 3.69, 5 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-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2644676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).