4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid

C17H11FN4O4 — CID 155250609

IUPAC4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid
SMILESN#Cc1ccc(Oc2nn[nH]c2C(=O)O)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H11FN4O4/c18-12-4-1-10(2-5-12)9-25-14-7-13(6-3-11(14)8-19)26-16-15(17(23)24)20-22-21-16/h1-7H,9H2,(H,23,24)(H,20,21,22)
InChIKeyUBHOQJMLQZGBNW-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.88
Rot. Bonds6

About 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid

4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 155250609) has the molecular formula C17H11FN4O4 and a molecular weight of 354.30 g/mol. Its IUPAC name is 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID155250609
Molecular FormulaC17H11FN4O4
Molecular Weight354.30 g/mol
Exact Mass354.08
IUPAC Name4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid
SMILESN#Cc1ccc(Oc2nn[nH]c2C(=O)O)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H11FN4O4/c18-12-4-1-10(2-5-12)9-25-14-7-13(6-3-11(14)8-19)26-16-15(17(23)24)20-22-21-16/h1-7H,9H2,(H,23,24)(H,20,21,22)
InChIKeyUBHOQJMLQZGBNW-UHFFFAOYSA-N
XLogP2.88
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid (CID 155250609) is 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid is N#Cc1ccc(Oc2nn[nH]c2C(=O)O)cc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is UBHOQJMLQZGBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O4/c18-12-4-1-10(2-5-12)9-25-14-7-13(6-3-11(14)8-19)26-16-15(17(23)24)20-22-21-16/h1-7H,9H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid?
4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 354.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155250609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).