4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline

C12H10N6O — CID 53414741

IUPAC4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc(-n3cncn3)n2)cc1
InChIInChI=1S/C12H10N6O/c13-9-1-3-10(4-2-9)19-11-5-6-15-12(17-11)18-8-14-7-16-18/h1-8H,13H2
InChIKeyNHIOQVIEQSGHKD-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.43
Rot. Bonds3

About 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline

4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 53414741) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
PubChem CID53414741
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc(-n3cncn3)n2)cc1
InChIInChI=1S/C12H10N6O/c13-9-1-3-10(4-2-9)19-11-5-6-15-12(17-11)18-8-14-7-16-18/h1-8H,13H2
InChIKeyNHIOQVIEQSGHKD-UHFFFAOYSA-N
XLogP1.43
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline (CID 53414741) is 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline is Nc1ccc(Oc2ccnc(-n3cncn3)n2)cc1.
What is the InChIKey of 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is NHIOQVIEQSGHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O/c13-9-1-3-10(4-2-9)19-11-5-6-15-12(17-11)18-8-14-7-16-18/h1-8H,13H2.
What are the key properties of 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline?
4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 254.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 53414741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).