1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile

C17H13FN4O — CID 94937457

IUPAC1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)cc2)c1CCOc1ccccc1
InChIInChI=1S/C17H13FN4O/c18-13-6-8-14(9-7-13)22-17(16(12-19)20-21-22)10-11-23-15-4-2-1-3-5-15/h1-9H,10-11H2
InChIKeyGNHCYCLQXPEQKU-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.90
Rot. Bonds5

About 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile

1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile (PubChem CID 94937457) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile
PubChem CID94937457
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)cc2)c1CCOc1ccccc1
InChIInChI=1S/C17H13FN4O/c18-13-6-8-14(9-7-13)22-17(16(12-19)20-21-22)10-11-23-15-4-2-1-3-5-15/h1-9H,10-11H2
InChIKeyGNHCYCLQXPEQKU-UHFFFAOYSA-N
XLogP2.90
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.90
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-(2-phenoxyethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile (CID 94937457) is 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(F)cc2)c1CCOc1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile?
The InChIKey is GNHCYCLQXPEQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-13-6-8-14(9-7-13)22-17(16(12-19)20-21-22)10-11-23-15-4-2-1-3-5-15/h1-9H,10-11H2.
What are the key properties of 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile?
1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(2-phenoxyethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94937457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).