1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine

C15H27N5 — CID 64518188

IUPAC1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C15H27N5/c1-13(2)5-9-20-10-6-14(7-11-20)16-8-3-4-15-17-12-18-19-15/h5,12,14,16H,3-4,6-11H2,1-2H3,(H,17,18,19)
InChIKeyZRTWUUDHMHEKIU-UHFFFAOYSA-N
MW277.42 g/mol
LogP1.76
Rot. Bonds7

About 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine

1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine (PubChem CID 64518188) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine
PubChem CID64518188
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C15H27N5/c1-13(2)5-9-20-10-6-14(7-11-20)16-8-3-4-15-17-12-18-19-15/h5,12,14,16H,3-4,6-11H2,1-2H3,(H,17,18,19)
InChIKeyZRTWUUDHMHEKIU-UHFFFAOYSA-N
XLogP1.76
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine (CID 64518188) is 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine is CC(C)=CCN1CCC(NCCCc2ncn[nH]2)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine?
The InChIKey is ZRTWUUDHMHEKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1-13(2)5-9-20-10-6-14(7-11-20)16-8-3-4-15-17-12-18-19-15/h5,12,14,16H,3-4,6-11H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine?
1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine has a molecular weight of 277.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]piperidin-4-amine is sourced from PubChem (CID 64518188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).