1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

C11H14N4O2 — CID 116590106

IUPAC1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1ccc(CN)o1
InChIInChI=1S/C11H14N4O2/c1-2-15-11(13-7-14-15)5-9(16)10-4-3-8(6-12)17-10/h3-4,7H,2,5-6,12H2,1H3
InChIKeyMDZVIXAMUXPQKV-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.78
Rot. Bonds5

About 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116590106) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID116590106
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1ccc(CN)o1
InChIInChI=1S/C11H14N4O2/c1-2-15-11(13-7-14-15)5-9(16)10-4-3-8(6-12)17-10/h3-4,7H,2,5-6,12H2,1H3
InChIKeyMDZVIXAMUXPQKV-UHFFFAOYSA-N
XLogP0.78
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105111398
1-[5-(aminomethyl)furan-2-yl]-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116590162
1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116577483
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-[5-(aminomethyl)furan-2-yl]-2-(4-hydroxyphenyl)ethanone
CID 116590112
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-(3-chloro-4-pyridinyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111538
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
[5-(aminomethyl)furan-2-yl]-(1-ethylimidazol-2-yl)methanone
CID 116590098

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 116590106) is 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1ccc(CN)o1.
What is the InChIKey of 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is MDZVIXAMUXPQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-15-11(13-7-14-15)5-9(16)10-4-3-8(6-12)17-10/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 234.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).