3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine

C15H20N4 — CID 64548273

IUPAC3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
SMILESc1ccc(C2CC(NCCCc3ncn[nH]3)C2)cc1
InChIInChI=1S/C15H20N4/c1-2-5-12(6-3-1)13-9-14(10-13)16-8-4-7-15-17-11-18-19-15/h1-3,5-6,11,13-14,16H,4,7-10H2,(H,17,18,19)
InChIKeyXAUKZVQPHXYRIA-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.27
Rot. Bonds6

About 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine

3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine (PubChem CID 64548273) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
PubChem CID64548273
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
SMILESc1ccc(C2CC(NCCCc3ncn[nH]3)C2)cc1
InChIInChI=1S/C15H20N4/c1-2-5-12(6-3-1)13-9-14(10-13)16-8-4-7-15-17-11-18-19-15/h1-3,5-6,11,13-14,16H,4,7-10H2,(H,17,18,19)
InChIKeyXAUKZVQPHXYRIA-UHFFFAOYSA-N
XLogP2.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The IUPAC name of 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine (CID 64548273) is 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine.
What is the SMILES notation for 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The canonical SMILES for 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine is c1ccc(C2CC(NCCCc3ncn[nH]3)C2)cc1.
What is the InChIKey of 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The InChIKey is XAUKZVQPHXYRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-2-5-12(6-3-1)13-9-14(10-13)16-8-4-7-15-17-11-18-19-15/h1-3,5-6,11,13-14,16H,4,7-10H2,(H,17,18,19).
What are the key properties of 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine has a molecular weight of 256.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine is sourced from PubChem (CID 64548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).