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

C17H20N4O3 — CID 53044252

IUPAC1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one
SMILESCCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(C)o1
InChIInChI=1S/C17H20N4O3/c1-3-4-7-15(22)21-17(18-11-13-9-8-12(2)24-13)19-16(20-21)14-6-5-10-23-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,19,20)
InChIKeyRQXREDQGUXPDLH-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.88
Rot. Bonds7

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

1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one (PubChem CID 53044252) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one
PubChem CID53044252
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one
SMILESCCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(C)o1
InChIInChI=1S/C17H20N4O3/c1-3-4-7-15(22)21-17(18-11-13-9-8-12(2)24-13)19-16(20-21)14-6-5-10-23-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,19,20)
InChIKeyRQXREDQGUXPDLH-UHFFFAOYSA-N
XLogP3.88
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pentan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one (CID 53044252) is 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-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]pentan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one is CCCCC(=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]pentan-1-one?
The InChIKey is RQXREDQGUXPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-4-7-15(22)21-17(18-11-13-9-8-12(2)24-13)19-16(20-21)14-6-5-10-23-14/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one?
1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one has a molecular weight of 328.37 g/mol, XLogP of 3.88, 7 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]pentan-1-one is sourced from PubChem (CID 53044252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).