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

C24H24N4O3 — CID 23612819

IUPAC1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24N4O3/c1-2-7-22(29)28-24(26-23(27-28)21-10-6-15-30-21)25-16-18-11-13-20(14-12-18)31-17-19-8-4-3-5-9-19/h3-6,8-15H,2,7,16-17H2,1H3,(H,25,26,27)
InChIKeyAUAOEXYKGVDDTE-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.17
Rot. Bonds9

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

1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 23612819) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
PubChem CID23612819
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24N4O3/c1-2-7-22(29)28-24(26-23(27-28)21-10-6-15-30-21)25-16-18-11-13-20(14-12-18)31-17-19-8-4-3-5-9-19/h3-6,8-15H,2,7,16-17H2,1H3,(H,25,26,27)
InChIKeyAUAOEXYKGVDDTE-UHFFFAOYSA-N
XLogP5.17
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3903946
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]pentan-1-one
CID 53044252
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253575
1-[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]hexan-1-one
CID 53044253
1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
CID 23612749
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612661
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 71253318
1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612773
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612672

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (CID 23612819) is 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is AUAOEXYKGVDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-7-22(29)28-24(26-23(27-28)21-10-6-15-30-21)25-16-18-11-13-20(14-12-18)31-17-19-8-4-3-5-9-19/h3-6,8-15H,2,7,16-17H2,1H3,(H,25,26,27).
What are the key properties of 1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 416.48 g/mol, XLogP of 5.17, 9 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-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 23612819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).