4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine

C12H20N4 — CID 146412189

IUPAC4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine
SMILESC=C(CCc1ncn(C)n1)C1CCNCC1
InChIInChI=1S/C12H20N4/c1-10(11-5-7-13-8-6-11)3-4-12-14-9-16(2)15-12/h9,11,13H,1,3-8H2,2H3
InChIKeyMNUMQGXCOIHXNG-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.30
Rot. Bonds4

About 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine

4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine (PubChem CID 146412189) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine.

Molecular Properties

Compound Name4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine
PubChem CID146412189
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine
SMILESC=C(CCc1ncn(C)n1)C1CCNCC1
InChIInChI=1S/C12H20N4/c1-10(11-5-7-13-8-6-11)3-4-12-14-9-16(2)15-12/h9,11,13H,1,3-8H2,2H3
InChIKeyMNUMQGXCOIHXNG-UHFFFAOYSA-N
XLogP1.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine?
The IUPAC name of 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine (CID 146412189) is 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine.
What is the SMILES notation for 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine?
The canonical SMILES for 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine is C=C(CCc1ncn(C)n1)C1CCNCC1.
What is the InChIKey of 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine?
The InChIKey is MNUMQGXCOIHXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-10(11-5-7-13-8-6-11)3-4-12-14-9-16(2)15-12/h9,11,13H,1,3-8H2,2H3.
What are the key properties of 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine?
4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine has a molecular weight of 220.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methyl-1,2,4-triazol-3-yl)but-1-en-2-yl]piperidine is sourced from PubChem (CID 146412189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).