cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone

C21H26N4O — CID 70707975

IUPACcyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C21H26N4O/c26-21(18-7-3-1-4-8-18)24-13-11-17(12-14-24)15-20-23-22-16-25(20)19-9-5-2-6-10-19/h1-3,5-6,9-10,16-18H,4,7-8,11-15H2
InChIKeyXIUXMVSYJYRHCS-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.40
Rot. Bonds4

About cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone

cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone (PubChem CID 70707975) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
PubChem CID70707975
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Namecyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C21H26N4O/c26-21(18-7-3-1-4-8-18)24-13-11-17(12-14-24)15-20-23-22-16-25(20)19-9-5-2-6-10-19/h1-3,5-6,9-10,16-18H,4,7-8,11-15H2
InChIKeyXIUXMVSYJYRHCS-UHFFFAOYSA-N
XLogP3.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.40
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 cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone (CID 70707975) is cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone is O=C(C1CC=CCC1)N1CCC(Cc2nncn2-c2ccccc2)CC1.
What is the InChIKey of cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is XIUXMVSYJYRHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-21(18-7-3-1-4-8-18)24-13-11-17(12-14-24)15-20-23-22-16-25(20)19-9-5-2-6-10-19/h1-3,5-6,9-10,16-18H,4,7-8,11-15H2.
What are the key properties of cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone?
cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 350.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70707975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).