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

C21H24N4OS — CID 42894088

IUPAC2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc(-c2nc(SCC(=O)NC(C)CCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H24N4OS/c1-15-8-12-18(13-9-15)20-23-21(25-24-20)27-14-19(26)22-16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyIFFUTQZOCYTGKG-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.01
Rot. Bonds8

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

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 42894088) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID42894088
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc(-c2nc(SCC(=O)NC(C)CCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H24N4OS/c1-15-8-12-18(13-9-15)20-23-21(25-24-20)27-14-19(26)22-16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyIFFUTQZOCYTGKG-UHFFFAOYSA-N
XLogP4.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 42894088) is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is Cc1ccc(-c2nc(SCC(=O)NC(C)CCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is IFFUTQZOCYTGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-15-8-12-18(13-9-15)20-23-21(25-24-20)27-14-19(26)22-16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 380.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 42894088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).