(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone

C13H10N4O2 — CID 828537

IUPAC(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone
SMILESNc1nc(-c2ccccc2)nn1C(=O)c1ccco1
InChIInChI=1S/C13H10N4O2/c14-13-15-11(9-5-2-1-3-6-9)16-17(13)12(18)10-7-4-8-19-10/h1-8H,(H2,14,15,16)
InChIKeyPNSXDIOSECJTSX-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.81
Rot. Bonds2

About (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone

(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone (PubChem CID 828537) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone.

Molecular Properties

Compound Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone
PubChem CID828537
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone
SMILESNc1nc(-c2ccccc2)nn1C(=O)c1ccco1
InChIInChI=1S/C13H10N4O2/c14-13-15-11(9-5-2-1-3-6-9)16-17(13)12(18)10-7-4-8-19-10/h1-8H,(H2,14,15,16)
InChIKeyPNSXDIOSECJTSX-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-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone?
The IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone (CID 828537) is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone.
What is the SMILES notation for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone?
The canonical SMILES for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone is Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1.
What is the InChIKey of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone?
The InChIKey is PNSXDIOSECJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-13-15-11(9-5-2-1-3-6-9)16-17(13)12(18)10-7-4-8-19-10/h1-8H,(H2,14,15,16).
What are the key properties of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone?
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone 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-phenyl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone is sourced from PubChem (CID 828537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).