4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine

C12H9N5O — CID 850345

IUPAC4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESc1ccc(Oc2cc(-n3cncn3)ncn2)cc1
InChIInChI=1S/C12H9N5O/c1-2-4-10(5-3-1)18-12-6-11(14-8-15-12)17-9-13-7-16-17/h1-9H
InChIKeyFVYVEGMVJBBCAY-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.85
Rot. Bonds3

About 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine

4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 850345) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID850345
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Name4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESc1ccc(Oc2cc(-n3cncn3)ncn2)cc1
InChIInChI=1S/C12H9N5O/c1-2-4-10(5-3-1)18-12-6-11(14-8-15-12)17-9-13-7-16-17/h1-9H
InChIKeyFVYVEGMVJBBCAY-UHFFFAOYSA-N
XLogP1.85
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine (CID 850345) is 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine is c1ccc(Oc2cc(-n3cncn3)ncn2)cc1.
What is the InChIKey of 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is FVYVEGMVJBBCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c1-2-4-10(5-3-1)18-12-6-11(14-8-15-12)17-9-13-7-16-17/h1-9H.
What are the key properties of 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine?
4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 239.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 850345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).