[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

C15H14N4O4 — CID 969825

IUPAC[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIInChI=1S/C15H14N4O4/c1-21-10-6-5-9(8-12(10)22-2)14(20)19-15(16)17-13(18-19)11-4-3-7-23-11/h3-8H,1-2H3,(H2,16,17,18)
InChIKeyIBVNBVQKMBGFOA-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.83
Rot. Bonds4

About [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 969825) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID969825
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIInChI=1S/C15H14N4O4/c1-21-10-6-5-9(8-12(10)22-2)14(20)19-15(16)17-13(18-19)11-4-3-7-23-11/h3-8H,1-2H3,(H2,16,17,18)
InChIKeyIBVNBVQKMBGFOA-UHFFFAOYSA-N
XLogP1.83
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 969825) is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC.
What is the InChIKey of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is IBVNBVQKMBGFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-21-10-6-5-9(8-12(10)22-2)14(20)19-15(16)17-13(18-19)11-4-3-7-23-11/h3-8H,1-2H3,(H2,16,17,18).
What are the key properties of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 314.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 969825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).