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

C17H25N5OS — CID 39757928

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C17H25N5OS/c1-11(2)15-20-21-16(22(15)18)24-10-14(23)19-13-8-6-12(7-9-13)17(3,4)5/h6-9,11H,10,18H2,1-5H3,(H,19,23)
InChIKeyVEKHVSHZINQUBY-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.14
Rot. Bonds5

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

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide (PubChem CID 39757928) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
PubChem CID39757928
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C17H25N5OS/c1-11(2)15-20-21-16(22(15)18)24-10-14(23)19-13-8-6-12(7-9-13)17(3,4)5/h6-9,11H,10,18H2,1-5H3,(H,19,23)
InChIKeyVEKHVSHZINQUBY-UHFFFAOYSA-N
XLogP3.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 7732256
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 5131865
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2393833
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxyphenyl)acetamide
CID 7746453
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 7746436
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17266224
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7728786
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7746408

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide (CID 39757928) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide is CC(C)c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide?
The InChIKey is VEKHVSHZINQUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-11(2)15-20-21-16(22(15)18)24-10-14(23)19-13-8-6-12(7-9-13)17(3,4)5/h6-9,11H,10,18H2,1-5H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide has a molecular weight of 347.49 g/mol, XLogP of 3.14, 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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 39757928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).