1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile

C16H11FN4O — CID 82196805

IUPAC1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)cc2)c1COc1ccccc1
InChIInChI=1S/C16H11FN4O/c17-12-6-8-13(9-7-12)21-16(15(10-18)19-20-21)11-22-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyMJBXFDIRJGBUMO-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile

1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile (PubChem CID 82196805) has the molecular formula C16H11FN4O and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile
PubChem CID82196805
Molecular FormulaC16H11FN4O
Molecular Weight294.29 g/mol
Exact Mass294.09
IUPAC Name1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)cc2)c1COc1ccccc1
InChIInChI=1S/C16H11FN4O/c17-12-6-8-13(9-7-12)21-16(15(10-18)19-20-21)11-22-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyMJBXFDIRJGBUMO-UHFFFAOYSA-N
XLogP2.86
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile (CID 82196805) is 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(F)cc2)c1COc1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile?
The InChIKey is MJBXFDIRJGBUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O/c17-12-6-8-13(9-7-12)21-16(15(10-18)19-20-21)11-22-14-4-2-1-3-5-14/h1-9H,11H2.
What are the key properties of 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile?
1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile has a molecular weight of 294.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).