1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C19H33N5 — CID 72847281

IUPAC1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCC(C)=CCN1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C19H33N5/c1-16(2)7-12-23-13-8-17(9-14-23)19-21-20-18(22(19)3)15-24-10-5-4-6-11-24/h7,17H,4-6,8-15H2,1-3H3
InChIKeyUPZTXKWMQAAWHJ-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.95
Rot. Bonds5

About 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 72847281) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID72847281
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCC(C)=CCN1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C19H33N5/c1-16(2)7-12-23-13-8-17(9-14-23)19-21-20-18(22(19)3)15-24-10-5-4-6-11-24/h7,17H,4-6,8-15H2,1-3H3
InChIKeyUPZTXKWMQAAWHJ-UHFFFAOYSA-N
XLogP2.95
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 72847281) is 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CC(C)=CCN1CCC(c2nnc(CN3CCCCC3)n2C)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is UPZTXKWMQAAWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-16(2)7-12-23-13-8-17(9-14-23)19-21-20-18(22(19)3)15-24-10-5-4-6-11-24/h7,17H,4-6,8-15H2,1-3H3.
What are the key properties of 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 331.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72847281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).