5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile

C13H8N6O — CID 122478168

IUPAC5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(Oc2ncccn2)c1
InChIInChI=1S/C13H8N6O/c14-8-11-12(18-19-17-11)9-3-1-4-10(7-9)20-13-15-5-2-6-16-13/h1-7H,(H,17,18,19)
InChIKeyWFOIVDLYSMSHII-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.93
Rot. Bonds3

About 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile

5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile (PubChem CID 122478168) has the molecular formula C13H8N6O and a molecular weight of 264.25 g/mol. Its IUPAC name is 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
PubChem CID122478168
Molecular FormulaC13H8N6O
Molecular Weight264.25 g/mol
Exact Mass264.08
IUPAC Name5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(Oc2ncccn2)c1
InChIInChI=1S/C13H8N6O/c14-8-11-12(18-19-17-11)9-3-1-4-10(7-9)20-13-15-5-2-6-16-13/h1-7H,(H,17,18,19)
InChIKeyWFOIVDLYSMSHII-UHFFFAOYSA-N
XLogP1.93
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile (CID 122478168) is 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(Oc2ncccn2)c1.
What is the InChIKey of 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile?
The InChIKey is WFOIVDLYSMSHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O/c14-8-11-12(18-19-17-11)9-3-1-4-10(7-9)20-13-15-5-2-6-16-13/h1-7H,(H,17,18,19).
What are the key properties of 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile?
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile has a molecular weight of 264.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).