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

C13H10N4O2 — CID 828588

IUPAC[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIInChI=1S/C13H10N4O2/c14-13-15-11(10-7-4-8-19-10)16-17(13)12(18)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16)
InChIKeyIGCDDPNPYAFVCA-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.81
Rot. Bonds2

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

[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 828588) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID828588
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIInChI=1S/C13H10N4O2/c14-13-15-11(10-7-4-8-19-10)16-17(13)12(18)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16)
InChIKeyIGCDDPNPYAFVCA-UHFFFAOYSA-N
XLogP1.81
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-phenylmethanone?
The IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone (CID 828588) is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone is Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1.
What is the InChIKey of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is IGCDDPNPYAFVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-13-15-11(10-7-4-8-19-10)16-17(13)12(18)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16).
What are the key properties of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone?
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 254.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 828588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).