4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide

C26H25ClN4OS — CID 2369570

IUPAC4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C26H25ClN4OS/c1-18-8-6-9-19(2)24(18)28-23(32)12-7-17-33-26-30-29-25(20-13-15-21(27)16-14-20)31(26)22-10-4-3-5-11-22/h3-6,8-11,13-16H,7,12,17H2,1-2H3,(H,28,32)
InChIKeyIRMVCARXCMCPIB-UHFFFAOYSA-N
MW477.03 g/mol
LogP6.72
Rot. Bonds8

About 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide (PubChem CID 2369570) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
PubChem CID2369570
Molecular FormulaC26H25ClN4OS
Molecular Weight477.03 g/mol
Exact Mass476.14
IUPAC Name4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C26H25ClN4OS/c1-18-8-6-9-19(2)24(18)28-23(32)12-7-17-33-26-30-29-25(20-13-15-21(27)16-14-20)31(26)22-10-4-3-5-11-22/h3-6,8-11,13-16H,7,12,17H2,1-2H3,(H,28,32)
InChIKeyIRMVCARXCMCPIB-UHFFFAOYSA-N
XLogP6.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.72
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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide (CID 2369570) is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide is Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is IRMVCARXCMCPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4OS/c1-18-8-6-9-19(2)24(18)28-23(32)12-7-17-33-26-30-29-25(20-13-15-21(27)16-14-20)31(26)22-10-4-3-5-11-22/h3-6,8-11,13-16H,7,12,17H2,1-2H3,(H,28,32).
What are the key properties of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 477.03 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 2369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).