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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Related Compounds

4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid
CID 139448951
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
CID 156635096
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250396
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155386983
4-isoquinolin-6-yloxy-1H-triazole-5-carboxylic acid
CID 155250545
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
CID 142617819
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000

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).