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

C24H28Cl2N4OS — CID 4693023

IUPAC5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
SMILESCCCCNC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2N4OS/c1-2-3-14-27-23(31)11-7-8-15-32-24-29-28-22(16-18-9-5-4-6-10-18)30(24)19-12-13-20(25)21(26)17-19/h4-6,9-10,12-13,17H,2-3,7-8,11,14-16H2,1H3,(H,27,31)
InChIKeyDLKNCCDNNQGMOX-UHFFFAOYSA-N
MW491.49 g/mol
LogP6.34
Rot. Bonds12

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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide (PubChem CID 4693023) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide.

Molecular Properties

Compound Name5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
PubChem CID4693023
Molecular FormulaC24H28Cl2N4OS
Molecular Weight491.49 g/mol
Exact Mass490.14
IUPAC Name5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
SMILESCCCCNC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2N4OS/c1-2-3-14-27-23(31)11-7-8-15-32-24-29-28-22(16-18-9-5-4-6-10-18)30(24)19-12-13-20(25)21(26)17-19/h4-6,9-10,12-13,17H,2-3,7-8,11,14-16H2,1H3,(H,27,31)
InChIKeyDLKNCCDNNQGMOX-UHFFFAOYSA-N
XLogP6.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 56.34
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
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
CID 5040841
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
CID 42730810
N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42742506
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide
CID 42741962
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
CID 42741963
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
CID 42741981
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 42741996
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 4303313
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide?
The IUPAC name of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide (CID 4693023) is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide.
What is the SMILES notation for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide?
The canonical SMILES for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide is CCCCNC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide?
The InChIKey is DLKNCCDNNQGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4OS/c1-2-3-14-27-23(31)11-7-8-15-32-24-29-28-22(16-18-9-5-4-6-10-18)30(24)19-12-13-20(25)21(26)17-19/h4-6,9-10,12-13,17H,2-3,7-8,11,14-16H2,1H3,(H,27,31).
What are the key properties of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide?
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide has a molecular weight of 491.49 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide is sourced from PubChem (CID 4693023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).