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

C19H34N6 — CID 72847595

IUPAC1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCC(C)=CCN1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C19H34N6/c1-16(2)5-8-24-9-6-17(7-10-24)19-21-20-18(23(19)4)15-25-13-11-22(3)12-14-25/h5,17H,6-15H2,1-4H3
InChIKeyICHUDYRSCDUWOQ-UHFFFAOYSA-N
MW346.52 g/mol
LogP1.71
Rot. Bonds5

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

1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine (PubChem CID 72847595) has the molecular formula C19H34N6 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine
PubChem CID72847595
Molecular FormulaC19H34N6
Molecular Weight346.52 g/mol
Exact Mass346.28
IUPAC Name1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCC(C)=CCN1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C19H34N6/c1-16(2)5-8-24-9-6-17(7-10-24)19-21-20-18(23(19)4)15-25-13-11-22(3)12-14-25/h5,17H,6-15H2,1-4H3
InChIKeyICHUDYRSCDUWOQ-UHFFFAOYSA-N
XLogP1.71
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine (CID 72847595) is 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine is CC(C)=CCN1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1.
What is the InChIKey of 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine?
The InChIKey is ICHUDYRSCDUWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6/c1-16(2)5-8-24-9-6-17(7-10-24)19-21-20-18(23(19)4)15-25-13-11-22(3)12-14-25/h5,17H,6-15H2,1-4H3.
What are the key properties of 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine?
1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine has a molecular weight of 346.52 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine is sourced from PubChem (CID 72847595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).