4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid

C14H12FN3O2 — CID 143557073

IUPAC4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid
SMILESCC=C(F)/C=C/c1cn(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C14H12FN3O2/c1-2-11(15)5-6-12-9-18(17-16-12)13-7-3-10(4-8-13)14(19)20/h2-9H,1H3,(H,19,20)/b6-5+,11-2?
InChIKeyAKCGKFMQUFJCLH-CPXMWILESA-N
MW273.27 g/mol
LogP2.85
Rot. Bonds4

About 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid

4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid (PubChem CID 143557073) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid
PubChem CID143557073
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid
SMILESCC=C(F)/C=C/c1cn(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C14H12FN3O2/c1-2-11(15)5-6-12-9-18(17-16-12)13-7-3-10(4-8-13)14(19)20/h2-9H,1H3,(H,19,20)/b6-5+,11-2?
InChIKeyAKCGKFMQUFJCLH-CPXMWILESA-N
XLogP2.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439
1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
CID 2748661
4-[4-(difluoromethyl)triazol-1-yl]benzoic acid
CID 83854601
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
1-(4-hydroxyphenyl)triazole-4-carbaldehyde
CID 84661862
(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal
CID 12629556
4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid
CID 66616177
1-phenyltriazole-4-carbaldehyde;prop-1-ene
CID 174935939
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
bis(prop-1-ene);terephthalic acid
CID 159254525
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid (CID 143557073) is 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid is CC=C(F)/C=C/c1cn(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid?
The InChIKey is AKCGKFMQUFJCLH-CPXMWILESA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-2-11(15)5-6-12-9-18(17-16-12)13-7-3-10(4-8-13)14(19)20/h2-9H,1H3,(H,19,20)/b6-5+,11-2?.
What are the key properties of 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid?
4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid has a molecular weight of 273.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 143557073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).