4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline

C12H10N6O — CID 58917288

IUPAC4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline
SMILESNc1ccc(Oc2cc(-c3ncn[nH]3)ncn2)cc1
InChIInChI=1S/C12H10N6O/c13-8-1-3-9(4-2-8)19-11-5-10(14-6-15-11)12-16-7-17-18-12/h1-7H,13H2,(H,16,17,18)
InChIKeyZHJFTQFRVFUIMT-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.64
Rot. Bonds3

About 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline

4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 58917288) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline
PubChem CID58917288
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline
SMILESNc1ccc(Oc2cc(-c3ncn[nH]3)ncn2)cc1
InChIInChI=1S/C12H10N6O/c13-8-1-3-9(4-2-8)19-11-5-10(14-6-15-11)12-16-7-17-18-12/h1-7H,13H2,(H,16,17,18)
InChIKeyZHJFTQFRVFUIMT-UHFFFAOYSA-N
XLogP1.64
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline (CID 58917288) is 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline is Nc1ccc(Oc2cc(-c3ncn[nH]3)ncn2)cc1.
What is the InChIKey of 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is ZHJFTQFRVFUIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O/c13-8-1-3-9(4-2-8)19-11-5-10(14-6-15-11)12-16-7-17-18-12/h1-7H,13H2,(H,16,17,18).
What are the key properties of 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline?
4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 254.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 58917288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).