5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide

C23H26Cl2N4OS — CID 59856170

IUPAC5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
SMILESCCCNC(=O)CCCCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H26Cl2N4OS/c1-2-13-26-22(30)12-4-3-11-21-27-28-23(29(21)20-10-6-9-19(25)15-20)31-16-17-7-5-8-18(24)14-17/h5-10,14-15H,2-4,11-13,16H2,1H3,(H,26,30)
InChIKeyVMEOJHHILSWXHH-UHFFFAOYSA-N
MW477.46 g/mol
LogP6.11
Rot. Bonds11

About 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide

5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide (PubChem CID 59856170) has the molecular formula C23H26Cl2N4OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
PubChem CID59856170
Molecular FormulaC23H26Cl2N4OS
Molecular Weight477.46 g/mol
Exact Mass476.12
IUPAC Name5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
SMILESCCCNC(=O)CCCCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C23H26Cl2N4OS/c1-2-13-26-22(30)12-4-3-11-21-27-28-23(29(21)20-10-6-9-19(25)15-20)31-16-17-7-5-8-18(24)14-17/h5-10,14-15H,2-4,11-13,16H2,1H3,(H,26,30)
InChIKeyVMEOJHHILSWXHH-UHFFFAOYSA-N
XLogP6.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 56.11
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

3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856006
5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
CID 89220869
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
CID 10127641
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
CID 161291353
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
CID 42734313

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide?
The IUPAC name of 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide (CID 59856170) is 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide.
What is the SMILES notation for 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide?
The canonical SMILES for 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide is CCCNC(=O)CCCCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(Cl)c1.
What is the InChIKey of 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide?
The InChIKey is VMEOJHHILSWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4OS/c1-2-13-26-22(30)12-4-3-11-21-27-28-23(29(21)20-10-6-9-19(25)15-20)31-16-17-7-5-8-18(24)14-17/h5-10,14-15H,2-4,11-13,16H2,1H3,(H,26,30).
What are the key properties of 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide?
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide has a molecular weight of 477.46 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide is sourced from PubChem (CID 59856170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).