methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H22N4O2 — CID 161315204

IUPACmethane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC.O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2.CH4/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11;/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,20,21,22);1H4
InChIKeyVJKDMFQRZBBELD-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.54
Rot. Bonds4

About methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 161315204) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Namemethane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID161315204
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC.O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1
InChIInChI=1S/C19H18N4O2.CH4/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11;/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,20,21,22);1H4
InChIKeyVJKDMFQRZBBELD-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 161315204) is methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C.O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1.
What is the InChIKey of methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VJKDMFQRZBBELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2.CH4/c24-17-15-12-7-8-13(10-12)16(15)18(25)23(17)19-20-14(21-22-19)9-6-11-4-2-1-3-5-11;/h1-5,7-8,12-13,15-16H,6,9-10H2,(H,20,21,22);1H4.
What are the key properties of methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 350.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 161315204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).