1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone

C15H13N5O2 — CID 970599

IUPAC1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone
SMILESNc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1
InChIInChI=1S/C15H13N5O2/c16-15-18-14(11-5-4-8-17-9-11)19-20(15)13(21)10-22-12-6-2-1-3-7-12/h1-9H,10H2,(H2,16,18,19)
InChIKeyMXSPPXHNCARFJJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.64
Rot. Bonds4

About 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone

1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone (PubChem CID 970599) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone
PubChem CID970599
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone
SMILESNc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1
InChIInChI=1S/C15H13N5O2/c16-15-18-14(11-5-4-8-17-9-11)19-20(15)13(21)10-22-12-6-2-1-3-7-12/h1-9H,10H2,(H2,16,18,19)
InChIKeyMXSPPXHNCARFJJ-UHFFFAOYSA-N
XLogP1.64
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone (CID 970599) is 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone is Nc1nc(-c2cccnc2)nn1C(=O)COc1ccccc1.
What is the InChIKey of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone?
The InChIKey is MXSPPXHNCARFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c16-15-18-14(11-5-4-8-17-9-11)19-20(15)13(21)10-22-12-6-2-1-3-7-12/h1-9H,10H2,(H2,16,18,19).
What are the key properties of 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone?
1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone has a molecular weight of 295.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-phenoxyethanone is sourced from PubChem (CID 970599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).