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

C17H18N4O3 — CID 4988028

IUPAC1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C17H18N4O3/c1-3-15(22)21-17(19-16(20-21)14-5-4-10-24-14)18-11-12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20)
InChIKeyVVQHXEZNAJMSQI-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.21
Rot. Bonds6

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

1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 4988028) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
PubChem CID4988028
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C17H18N4O3/c1-3-15(22)21-17(19-16(20-21)14-5-4-10-24-14)18-11-12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20)
InChIKeyVVQHXEZNAJMSQI-UHFFFAOYSA-N
XLogP3.21
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
CID 23612819
2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 46263824
cyclopropyl-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 46263807
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612661
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 5238780
1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone
CID 46263894
1-[3-(furan-2-yl)-5-[(4-propan-2-ylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612773
cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612739
(4-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612669
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one (CID 4988028) is 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccco2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is VVQHXEZNAJMSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-15(22)21-17(19-16(20-21)14-5-4-10-24-14)18-11-12-6-8-13(23-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 326.36 g/mol, XLogP of 3.21, 6 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]propan-1-one is sourced from PubChem (CID 4988028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).