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

C13H9ClN4O2 — CID 828593

IUPAC[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C13H9ClN4O2/c14-9-5-2-1-4-8(9)12(19)18-13(15)16-11(17-18)10-6-3-7-20-10/h1-7H,(H2,15,16,17)
InChIKeyJARMYDUXNQNRAF-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.46
Rot. Bonds2

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

[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone (PubChem CID 828593) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
PubChem CID828593
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C13H9ClN4O2/c14-9-5-2-1-4-8(9)12(19)18-13(15)16-11(17-18)10-6-3-7-20-10/h1-7H,(H2,15,16,17)
InChIKeyJARMYDUXNQNRAF-UHFFFAOYSA-N
XLogP2.46
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.46
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]-(2-chlorophenyl)methanone?
The IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone (CID 828593) is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone is Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is JARMYDUXNQNRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-9-5-2-1-4-8(9)12(19)18-13(15)16-11(17-18)10-6-3-7-20-10/h1-7H,(H2,15,16,17).
What are the key properties of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone?
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 288.69 g/mol, XLogP of 2.46, 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]-(2-chlorophenyl)methanone is sourced from PubChem (CID 828593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).