4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide

C24H30N4OS — CID 42730769

IUPAC4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1C
InChIInChI=1S/C24H30N4OS/c1-3-4-16-25-23(29)15-10-17-30-24-27-26-22(18-20-12-6-5-7-13-20)28(24)21-14-9-8-11-19(21)2/h5-9,11-14H,3-4,10,15-18H2,1-2H3,(H,25,29)
InChIKeyIHYAEUZQQPJBAZ-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.96
Rot. Bonds11

About 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide

4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide (PubChem CID 42730769) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide.

Molecular Properties

Compound Name4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
PubChem CID42730769
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1C
InChIInChI=1S/C24H30N4OS/c1-3-4-16-25-23(29)15-10-17-30-24-27-26-22(18-20-12-6-5-7-13-20)28(24)21-14-9-8-11-19(21)2/h5-9,11-14H,3-4,10,15-18H2,1-2H3,(H,25,29)
InChIKeyIHYAEUZQQPJBAZ-UHFFFAOYSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.96
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

4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
CID 4693023
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 42730779
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
CID 42730810
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
CID 42731011
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 42741923

Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
The IUPAC name of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide (CID 42730769) is 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide.
What is the SMILES notation for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
The canonical SMILES for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide is CCCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccccc1C.
What is the InChIKey of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
The InChIKey is IHYAEUZQQPJBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-4-16-25-23(29)15-10-17-30-24-27-26-22(18-20-12-6-5-7-13-20)28(24)21-14-9-8-11-19(21)2/h5-9,11-14H,3-4,10,15-18H2,1-2H3,(H,25,29).
What are the key properties of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide has a molecular weight of 422.60 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide is sourced from PubChem (CID 42730769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).