2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide

C17H24N4OS — CID 35791573

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCc1nnc(SCC(=O)NCCC(C)C)n1Cc1ccccc1
InChIInChI=1S/C17H24N4OS/c1-13(2)9-10-18-16(22)12-23-17-20-19-14(3)21(17)11-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,22)
InChIKeyHUWYRRDDOUXGJA-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.89
Rot. Bonds8

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 35791573) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID35791573
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCc1nnc(SCC(=O)NCCC(C)C)n1Cc1ccccc1
InChIInChI=1S/C17H24N4OS/c1-13(2)9-10-18-16(22)12-23-17-20-19-14(3)21(17)11-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,22)
InChIKeyHUWYRRDDOUXGJA-UHFFFAOYSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide (CID 35791573) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide is Cc1nnc(SCC(=O)NCCC(C)C)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is HUWYRRDDOUXGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13(2)9-10-18-16(22)12-23-17-20-19-14(3)21(17)11-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,18,22).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 332.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 35791573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).