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

C24H30N4O2S — CID 42730810

IUPAC5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
SMILESCCCNC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-16-25-23(29)11-7-8-17-31-24-27-26-22(18-19-9-5-4-6-10-19)28(24)20-12-14-21(30-2)15-13-20/h4-6,9-10,12-15H,3,7-8,11,16-18H2,1-2H3,(H,25,29)
InChIKeyOIAYAURMLJDXJA-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.66
Rot. Bonds12

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

5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide (PubChem CID 42730810) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide.

Molecular Properties

Compound Name5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
PubChem CID42730810
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
SMILESCCCNC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-16-25-23(29)11-7-8-17-31-24-27-26-22(18-19-9-5-4-6-10-19)28(24)20-12-14-21(30-2)15-13-20/h4-6,9-10,12-15H,3,7-8,11,16-18H2,1-2H3,(H,25,29)
InChIKeyOIAYAURMLJDXJA-UHFFFAOYSA-N
XLogP4.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
CID 4693023
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 42741883
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 5176411
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730850
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide?
The IUPAC name of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide (CID 42730810) is 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide.
What is the SMILES notation for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide?
The canonical SMILES for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide is CCCNC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1.
What is the InChIKey of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide?
The InChIKey is OIAYAURMLJDXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-16-25-23(29)11-7-8-17-31-24-27-26-22(18-19-9-5-4-6-10-19)28(24)20-12-14-21(30-2)15-13-20/h4-6,9-10,12-15H,3,7-8,11,16-18H2,1-2H3,(H,25,29).
What are the key properties of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide?
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide has a molecular weight of 438.60 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide is sourced from PubChem (CID 42730810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).