1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione

C18H15N3O3 — CID 56958509

IUPAC1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-15-9-7-14(8-10-15)17(22)18(23)16-12-21(20-19-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeySIUIELRWKSVVOC-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.40
Rot. Bonds6

About 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione

1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione (PubChem CID 56958509) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione
PubChem CID56958509
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-15-9-7-14(8-10-15)17(22)18(23)16-12-21(20-19-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeySIUIELRWKSVVOC-UHFFFAOYSA-N
XLogP2.40
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione (CID 56958509) is 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione?
The InChIKey is SIUIELRWKSVVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-15-9-7-14(8-10-15)17(22)18(23)16-12-21(20-19-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3.
What are the key properties of 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione?
1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione has a molecular weight of 321.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyltriazol-4-yl)-2-(4-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 56958509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).