1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one

C18H22N4O3 — CID 53044253

IUPAC1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one
SMILESCCCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(C)o1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-8-16(23)22-18(19-12-14-10-9-13(2)25-14)20-17(21-22)15-7-6-11-24-15/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,19,20,21)
InChIKeySLECPSXMDRYESF-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.27
Rot. Bonds8

About 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one

1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one (PubChem CID 53044253) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one
PubChem CID53044253
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one
SMILESCCCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(C)o1
InChIInChI=1S/C18H22N4O3/c1-3-4-5-8-16(23)22-18(19-12-14-10-9-13(2)25-14)20-17(21-22)15-7-6-11-24-15/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,19,20,21)
InChIKeySLECPSXMDRYESF-UHFFFAOYSA-N
XLogP4.27
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one (CID 53044253) is 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one is CCCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(C)o1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one?
The InChIKey is SLECPSXMDRYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-5-8-16(23)22-18(19-12-14-10-9-13(2)25-14)20-17(21-22)15-7-6-11-24-15/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one?
1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one has a molecular weight of 342.40 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one is sourced from PubChem (CID 53044253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).