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

C19H22N4O3 — CID 4666881

IUPAC1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2C(=O)CC(C)C)cc1
InChIInChI=1S/C19H22N4O3/c1-13(2)11-17(24)23-19(21-18(22-23)16-5-4-10-26-16)20-12-14-6-8-15(25-3)9-7-14/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)
InChIKeyKAHHDGDKAZYZDG-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.85
Rot. Bonds7

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

1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one (PubChem CID 4666881) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one
PubChem CID4666881
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2C(=O)CC(C)C)cc1
InChIInChI=1S/C19H22N4O3/c1-13(2)11-17(24)23-19(21-18(22-23)16-5-4-10-26-16)20-12-14-6-8-15(25-3)9-7-14/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)
InChIKeyKAHHDGDKAZYZDG-UHFFFAOYSA-N
XLogP3.85
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.85
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-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one (CID 4666881) is 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one is COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)CC(C)C)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The InChIKey is KAHHDGDKAZYZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13(2)11-17(24)23-19(21-18(22-23)16-5-4-10-26-16)20-12-14-6-8-15(25-3)9-7-14/h4-10,13H,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one has a molecular weight of 354.41 g/mol, XLogP of 3.85, 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-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 4666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).