3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine

C17H25N5S — CID 12045492

IUPAC3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCCN2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H25N5S/c18-16-19-17(21-20-16)23-12-4-9-22-10-7-15(8-11-22)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,18,19,20,21)
InChIKeyUYSXHRGCOVIZLX-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.82
Rot. Bonds7

About 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 12045492) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID12045492
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCCCN2CCC(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H25N5S/c18-16-19-17(21-20-16)23-12-4-9-22-10-7-15(8-11-22)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,18,19,20,21)
InChIKeyUYSXHRGCOVIZLX-UHFFFAOYSA-N
XLogP2.82
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
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 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 12045492) is 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCCCN2CCC(Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is UYSXHRGCOVIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c18-16-19-17(21-20-16)23-12-4-9-22-10-7-15(8-11-22)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,18,19,20,21).
What are the key properties of 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 331.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 12045492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).