3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid

C16H14FN3O2 — CID 70930265

IUPAC3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCc1ccc(-n2cc(C3=CCCC(C(=O)O)=C3)nn2)c(F)c1
InChIInChI=1S/C16H14FN3O2/c1-10-5-6-15(13(17)7-10)20-9-14(18-19-20)11-3-2-4-12(8-11)16(21)22/h3,5-9H,2,4H2,1H3,(H,21,22)
InChIKeyMJZDFPCWHDGBQY-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.90
Rot. Bonds3

About 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid

3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70930265) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID70930265
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCc1ccc(-n2cc(C3=CCCC(C(=O)O)=C3)nn2)c(F)c1
InChIInChI=1S/C16H14FN3O2/c1-10-5-6-15(13(17)7-10)20-9-14(18-19-20)11-3-2-4-12(8-11)16(21)22/h3,5-9H,2,4H2,1H3,(H,21,22)
InChIKeyMJZDFPCWHDGBQY-UHFFFAOYSA-N
XLogP2.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid (CID 70930265) is 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid is Cc1ccc(-n2cc(C3=CCCC(C(=O)O)=C3)nn2)c(F)c1.
What is the InChIKey of 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is MJZDFPCWHDGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-10-5-6-15(13(17)7-10)20-9-14(18-19-20)11-3-2-4-12(8-11)16(21)22/h3,5-9H,2,4H2,1H3,(H,21,22).
What are the key properties of 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid?
3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70930265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).