3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C15H22N6O — CID 13267652

IUPAC3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(CCCOc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C15H22N6O/c16-14-17-15(19-18-14)21-10-8-20(9-11-21)7-4-12-22-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H3,16,17,18,19)
InChIKeyXTSPGKIRXIBFMZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.98
Rot. Bonds6

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

3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267652) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267652
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(CCCOc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C15H22N6O/c16-14-17-15(19-18-14)21-10-8-20(9-11-21)7-4-12-22-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H3,16,17,18,19)
InChIKeyXTSPGKIRXIBFMZ-UHFFFAOYSA-N
XLogP0.98
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267652) is 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(CCCOc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is XTSPGKIRXIBFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c16-14-17-15(19-18-14)21-10-8-20(9-11-21)7-4-12-22-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H3,16,17,18,19).
What are the key properties of 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 302.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenoxypropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).