cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C19H22N4O — CID 86264917

IUPACcyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H22N4O/c24-19(16-9-5-2-6-10-16)22-12-11-17(13-22)23-14-18(20-21-23)15-7-3-1-4-8-15/h1-5,7-8,14,16-17H,6,9-13H2
InChIKeyJPNHCSPTZHIAPW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.07
Rot. Bonds3

About cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 86264917) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID86264917
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Namecyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H22N4O/c24-19(16-9-5-2-6-10-16)22-12-11-17(13-22)23-14-18(20-21-23)15-7-3-1-4-8-15/h1-5,7-8,14,16-17H,6,9-13H2
InChIKeyJPNHCSPTZHIAPW-UHFFFAOYSA-N
XLogP3.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.07
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-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 86264917) is cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is O=C(C1CC=CCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JPNHCSPTZHIAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c24-19(16-9-5-2-6-10-16)22-12-11-17(13-22)23-14-18(20-21-23)15-7-3-1-4-8-15/h1-5,7-8,14,16-17H,6,9-13H2.
What are the key properties of cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
cyclohex-3-en-1-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 322.41 g/mol, XLogP of 3.07, 3 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-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 86264917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).