2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide

C23H28N4OS — CID 141217309

IUPAC2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
SMILESCCCc1nnc(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C23H28N4OS/c1-2-9-21-25-26-22(27(21)16-19-12-7-4-8-13-19)15-24-23(28)20(17-29)14-18-10-5-3-6-11-18/h3-8,10-13,20,29H,2,9,14-17H2,1H3,(H,24,28)
InChIKeyNYODLHPTYCFQLL-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.68
Rot. Bonds10

About 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide

2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide (PubChem CID 141217309) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
PubChem CID141217309
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
SMILESCCCc1nnc(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C23H28N4OS/c1-2-9-21-25-26-22(27(21)16-19-12-7-4-8-13-19)15-24-23(28)20(17-29)14-18-10-5-3-6-11-18/h3-8,10-13,20,29H,2,9,14-17H2,1H3,(H,24,28)
InChIKeyNYODLHPTYCFQLL-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide (CID 141217309) is 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide is CCCc1nnc(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide?
The InChIKey is NYODLHPTYCFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-2-9-21-25-26-22(27(21)16-19-12-7-4-8-13-19)15-24-23(28)20(17-29)14-18-10-5-3-6-11-18/h3-8,10-13,20,29H,2,9,14-17H2,1H3,(H,24,28).
What are the key properties of 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide?
2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide has a molecular weight of 408.57 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 141217309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).