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

C23H27ClN4OS — CID 42734479

IUPAC4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H27ClN4OS/c1-2-3-14-25-22(29)13-8-15-30-23-27-26-21(16-18-9-5-4-6-10-18)28(23)20-12-7-11-19(24)17-20/h4-7,9-12,17H,2-3,8,13-16H2,1H3,(H,25,29)
InChIKeyRHUGWJCOZDKMCV-UHFFFAOYSA-N
MW443.02 g/mol
LogP5.30
Rot. Bonds11

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

4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide (PubChem CID 42734479) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide.

Molecular Properties

Compound Name4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
PubChem CID42734479
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
SMILESCCCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H27ClN4OS/c1-2-3-14-25-22(29)13-8-15-30-23-27-26-21(16-18-9-5-4-6-10-18)28(23)20-12-7-11-19(24)17-20/h4-7,9-12,17H,2-3,8,13-16H2,1H3,(H,25,29)
InChIKeyRHUGWJCOZDKMCV-UHFFFAOYSA-N
XLogP5.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 55.30
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

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
CID 4693023
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
CID 42734313
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
CID 5040841
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 3968296
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
CID 42730810
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130

Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
The IUPAC name of 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide (CID 42734479) is 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide.
What is the SMILES notation for 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
The canonical SMILES for 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide is CCCCNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
The InChIKey is RHUGWJCOZDKMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-2-3-14-25-22(29)13-8-15-30-23-27-26-21(16-18-9-5-4-6-10-18)28(23)20-12-7-11-19(24)17-20/h4-7,9-12,17H,2-3,8,13-16H2,1H3,(H,25,29).
What are the key properties of 4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide?
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide has a molecular weight of 443.02 g/mol, XLogP of 5.30, 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-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide is sourced from PubChem (CID 42734479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).