1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine

C13H23N5 — CID 54885122

IUPAC1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCc2ncn[nH]2)CC1
InChIInChI=1S/C13H23N5/c1-11(2)3-6-18-7-4-12(5-8-18)14-9-13-15-10-16-17-13/h3,10,12,14H,4-9H2,1-2H3,(H,15,16,17)
InChIKeyBXKJPYXTJXTAKN-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.32
Rot. Bonds5

About 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine

1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine (PubChem CID 54885122) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine
PubChem CID54885122
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCc2ncn[nH]2)CC1
InChIInChI=1S/C13H23N5/c1-11(2)3-6-18-7-4-12(5-8-18)14-9-13-15-10-16-17-13/h3,10,12,14H,4-9H2,1-2H3,(H,15,16,17)
InChIKeyBXKJPYXTJXTAKN-UHFFFAOYSA-N
XLogP1.32
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine (CID 54885122) is 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine is CC(C)=CCN1CCC(NCc2ncn[nH]2)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine?
The InChIKey is BXKJPYXTJXTAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-11(2)3-6-18-7-4-12(5-8-18)14-9-13-15-10-16-17-13/h3,10,12,14H,4-9H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine?
1-(3-methylbut-2-enyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine has a molecular weight of 249.36 g/mol, XLogP of 1.32, 5 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-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 54885122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).