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

C18H20N4O2 — CID 23612661

IUPAC1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(CNc2nc(-c3ccco3)nn2C(=O)C(C)C)cc1
InChIInChI=1S/C18H20N4O2/c1-12(2)17(23)22-18(19-11-14-8-6-13(3)7-9-14)20-16(21-22)15-5-4-10-24-15/h4-10,12H,11H2,1-3H3,(H,19,20,21)
InChIKeyRAVOJIDZGDRDSB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.75
Rot. Bonds5

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

1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one (PubChem CID 23612661) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
PubChem CID23612661
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
SMILESCc1ccc(CNc2nc(-c3ccco3)nn2C(=O)C(C)C)cc1
InChIInChI=1S/C18H20N4O2/c1-12(2)17(23)22-18(19-11-14-8-6-13(3)7-9-14)20-16(21-22)15-5-4-10-24-15/h4-10,12H,11H2,1-3H3,(H,19,20,21)
InChIKeyRAVOJIDZGDRDSB-UHFFFAOYSA-N
XLogP3.75
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one (CID 23612661) is 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one is Cc1ccc(CNc2nc(-c3ccco3)nn2C(=O)C(C)C)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The InChIKey is RAVOJIDZGDRDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(2)17(23)22-18(19-11-14-8-6-13(3)7-9-14)20-16(21-22)15-5-4-10-24-15/h4-10,12H,11H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one has a molecular weight of 324.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 23612661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).