4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid

C24H18FN3O2 — CID 142859990

IUPAC4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3cccc(C#CCc4ccc(F)cc4)c3)[nH]2)cc1
InChIInChI=1S/C24H18FN3O2/c25-22-13-9-17(10-14-22)3-1-4-18-5-2-6-21(15-18)23-26-28(27-23)16-19-7-11-20(12-8-19)24(29)30/h2,5-15H,3,16H2,(H,26,27)(H,29,30)
InChIKeyVYZGETHJBLPBDT-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.36
Rot. Bonds5

About 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid

4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid (PubChem CID 142859990) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid
PubChem CID142859990
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nc(-c3cccc(C#CCc4ccc(F)cc4)c3)[nH]2)cc1
InChIInChI=1S/C24H18FN3O2/c25-22-13-9-17(10-14-22)3-1-4-18-5-2-6-21(15-18)23-26-28(27-23)16-19-7-11-20(12-8-19)24(29)30/h2,5-15H,3,16H2,(H,26,27)(H,29,30)
InChIKeyVYZGETHJBLPBDT-UHFFFAOYSA-N
XLogP4.36
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 68979337
4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid
CID 10408742
4-[2-[(4-fluorophenyl)methyl]indazol-3-yl]benzoic acid
CID 69057912
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 22482135
5-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylic acid
CID 168880017
4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
CID 10454067
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
4-(4,4,4-trifluorobut-2-ynyl)benzoic acid
CID 165348708
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90548545
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56653758

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid (CID 142859990) is 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nc(-c3cccc(C#CCc4ccc(F)cc4)c3)[nH]2)cc1.
What is the InChIKey of 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid?
The InChIKey is VYZGETHJBLPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c25-22-13-9-17(10-14-22)3-1-4-18-5-2-6-21(15-18)23-26-28(27-23)16-19-7-11-20(12-8-19)24(29)30/h2,5-15H,3,16H2,(H,26,27)(H,29,30).
What are the key properties of 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid?
4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid has a molecular weight of 399.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid is sourced from PubChem (CID 142859990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).