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

C20H24N4O2 — CID 23612773

IUPAC1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)n1nc(-c2ccco2)nc1NCc1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N4O2/c1-13(2)16-9-7-15(8-10-16)12-21-20-22-18(17-6-5-11-26-17)23-24(20)19(25)14(3)4/h5-11,13-14H,12H2,1-4H3,(H,21,22,23)
InChIKeyMHDUMVZHZDAITM-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.57
Rot. Bonds6

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

1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one (PubChem CID 23612773) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
PubChem CID23612773
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)n1nc(-c2ccco2)nc1NCc1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N4O2/c1-13(2)16-9-7-15(8-10-16)12-21-20-22-18(17-6-5-11-26-17)23-24(20)19(25)14(3)4/h5-11,13-14H,12H2,1-4H3,(H,21,22,23)
InChIKeyMHDUMVZHZDAITM-UHFFFAOYSA-N
XLogP4.57
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.57
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-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one (CID 23612773) is 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)n1nc(-c2ccco2)nc1NCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The InChIKey is MHDUMVZHZDAITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13(2)16-9-7-15(8-10-16)12-21-20-22-18(17-6-5-11-26-17)23-24(20)19(25)14(3)4/h5-11,13-14H,12H2,1-4H3,(H,21,22,23).
What are the key properties of 1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one has a molecular weight of 352.44 g/mol, XLogP of 4.57, 6 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-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 23612773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).