1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine

C16H26N4 — CID 99832402

IUPAC1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESCC1=CCC[C@@H](C)[C@H]1CN1CCC(n2cncn2)CC1
InChIInChI=1S/C16H26N4/c1-13-4-3-5-14(2)16(13)10-19-8-6-15(7-9-19)20-12-17-11-18-20/h4,11-12,14-16H,3,5-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyPQOLHSWFDDBQRU-ZBFHGGJFSA-N
MW274.41 g/mol
LogP2.91
Rot. Bonds3

About 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine

1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine (PubChem CID 99832402) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
PubChem CID99832402
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESCC1=CCC[C@@H](C)[C@H]1CN1CCC(n2cncn2)CC1
InChIInChI=1S/C16H26N4/c1-13-4-3-5-14(2)16(13)10-19-8-6-15(7-9-19)20-12-17-11-18-20/h4,11-12,14-16H,3,5-10H2,1-2H3/t14-,16+/m1/s1
InChIKeyPQOLHSWFDDBQRU-ZBFHGGJFSA-N
XLogP2.91
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
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-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine (CID 99832402) is 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine is CC1=CCC[C@@H](C)[C@H]1CN1CCC(n2cncn2)CC1.
What is the InChIKey of 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is PQOLHSWFDDBQRU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H26N4/c1-13-4-3-5-14(2)16(13)10-19-8-6-15(7-9-19)20-12-17-11-18-20/h4,11-12,14-16H,3,5-10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 274.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 99832402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).