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

C17H24N4OS — CID 34392141

IUPACN-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCCCNC(=O)CSc1nncn1-c1ccc(C)cc1
InChIInChI=1S/C17H24N4OS/c1-3-4-5-6-11-18-16(22)12-23-17-20-19-13-21(17)15-9-7-14(2)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,22)
InChIKeyPGQYXGXXSNFWHZ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.36
Rot. Bonds9

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

N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 34392141) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID34392141
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCCCNC(=O)CSc1nncn1-c1ccc(C)cc1
InChIInChI=1S/C17H24N4OS/c1-3-4-5-6-11-18-16(22)12-23-17-20-19-13-21(17)15-9-7-14(2)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,22)
InChIKeyPGQYXGXXSNFWHZ-UHFFFAOYSA-N
XLogP3.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35353776
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535494
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 34392141) is N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCCNC(=O)CSc1nncn1-c1ccc(C)cc1.
What is the InChIKey of N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PGQYXGXXSNFWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-4-5-6-11-18-16(22)12-23-17-20-19-13-21(17)15-9-7-14(2)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,22).
What are the key properties of N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 332.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 34392141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).