N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide

C25H30N4OS — CID 59856003

IUPACN-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
SMILESC=CCn1c(CCCCC(=O)NCc2ccccc2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C25H30N4OS/c1-3-16-29-23(27-28-25(29)31-19-22-13-9-10-20(2)17-22)14-7-8-15-24(30)26-18-21-11-5-4-6-12-21/h3-6,9-13,17H,1,7-8,14-16,18-19H2,2H3,(H,26,30)
InChIKeyHBPRRVCAFICCAE-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.09
Rot. Bonds12

About N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide

N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide (PubChem CID 59856003) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

Compound NameN-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
PubChem CID59856003
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
SMILESC=CCn1c(CCCCC(=O)NCc2ccccc2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C25H30N4OS/c1-3-16-29-23(27-28-25(29)31-19-22-13-9-10-20(2)17-22)14-7-8-15-24(30)26-18-21-11-5-4-6-12-21/h3-6,9-13,17H,1,7-8,14-16,18-19H2,2H3,(H,26,30)
InChIKeyHBPRRVCAFICCAE-UHFFFAOYSA-N
XLogP5.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide?
The IUPAC name of N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide (CID 59856003) is N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide.
What is the SMILES notation for N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide?
The canonical SMILES for N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide is C=CCn1c(CCCCC(=O)NCc2ccccc2)nnc1SCc1cccc(C)c1.
What is the InChIKey of N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide?
The InChIKey is HBPRRVCAFICCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-3-16-29-23(27-28-25(29)31-19-22-13-9-10-20(2)17-22)14-7-8-15-24(30)26-18-21-11-5-4-6-12-21/h3-6,9-13,17H,1,7-8,14-16,18-19H2,2H3,(H,26,30).
What are the key properties of N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide?
N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 434.61 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 59856003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).