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

C24H30N4OS — CID 59856006

IUPAC5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
SMILESCCCNC(=O)CCCCc1nnc(SCc2cccc(C)c2)n1-c1ccccc1
InChIInChI=1S/C24H30N4OS/c1-3-16-25-23(29)15-8-7-14-22-26-27-24(28(22)21-12-5-4-6-13-21)30-18-20-11-9-10-19(2)17-20/h4-6,9-13,17H,3,7-8,14-16,18H2,1-2H3,(H,25,29)
InChIKeyDSHXIHLBMIZMNJ-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.11
Rot. Bonds11

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

5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide (PubChem CID 59856006) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide.

Molecular Properties

Compound Name5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
PubChem CID59856006
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
SMILESCCCNC(=O)CCCCc1nnc(SCc2cccc(C)c2)n1-c1ccccc1
InChIInChI=1S/C24H30N4OS/c1-3-16-25-23(29)15-8-7-14-22-26-27-24(28(22)21-12-5-4-6-13-21)30-18-20-11-9-10-19(2)17-20/h4-6,9-13,17H,3,7-8,14-16,18H2,1-2H3,(H,25,29)
InChIKeyDSHXIHLBMIZMNJ-UHFFFAOYSA-N
XLogP5.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.11
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

5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
5-[5-[(3,5-dimethylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59856133
N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
3-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 59856049
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
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 142257378
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide?
The IUPAC name of 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide (CID 59856006) is 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide.
What is the SMILES notation for 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide?
The canonical SMILES for 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide is CCCNC(=O)CCCCc1nnc(SCc2cccc(C)c2)n1-c1ccccc1.
What is the InChIKey of 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide?
The InChIKey is DSHXIHLBMIZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-16-25-23(29)15-8-7-14-22-26-27-24(28(22)21-12-5-4-6-13-21)30-18-20-11-9-10-19(2)17-20/h4-6,9-13,17H,3,7-8,14-16,18H2,1-2H3,(H,25,29).
What are the key properties of 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide?
5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide has a molecular weight of 422.60 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide is sourced from PubChem (CID 59856006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).