2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid

C15H11F2N3O4 — CID 74249371

IUPAC2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESCOc1cc(F)c(-c2nc(-c3ccco3)nn2CC(=O)O)c(F)c1
InChIInChI=1S/C15H11F2N3O4/c1-23-8-5-9(16)13(10(17)6-8)15-18-14(11-3-2-4-24-11)19-20(15)7-12(21)22/h2-6H,7H2,1H3,(H,21,22)
InChIKeyBEWLITVZPNMSPI-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.58
Rot. Bonds5

About 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid

2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74249371) has the molecular formula C15H11F2N3O4 and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74249371
Molecular FormulaC15H11F2N3O4
Molecular Weight335.27 g/mol
Exact Mass335.07
IUPAC Name2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESCOc1cc(F)c(-c2nc(-c3ccco3)nn2CC(=O)O)c(F)c1
InChIInChI=1S/C15H11F2N3O4/c1-23-8-5-9(16)13(10(17)6-8)15-18-14(11-3-2-4-24-11)19-20(15)7-12(21)22/h2-6H,7H2,1H3,(H,21,22)
InChIKeyBEWLITVZPNMSPI-UHFFFAOYSA-N
XLogP2.58
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid with MolForge

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Related Compounds

4-cyclopropyl-5-(furan-2-yl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one
CID 71793579
2-[5-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74231669
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 1084416
2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
CID 159181551
2-[3-(furan-2-yl)-2-methyl-6-oxopyrazin-1-yl]acetic acid
CID 91000148
2-(furan-2-yl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135556494
2-[5-(furan-2-yl)tetrazol-2-yl]-3-methoxypropanoic acid
CID 103224370
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
6-(2,6-difluoro-4-methoxyphenyl)pyridine-2-carboxylic acid
CID 59226555
4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
CID 146468414
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
6-(2-fluoro-4-methoxyphenyl)-3-(furan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 9464094

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid (CID 74249371) is 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid is COc1cc(F)c(-c2nc(-c3ccco3)nn2CC(=O)O)c(F)c1.
What is the InChIKey of 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is BEWLITVZPNMSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O4/c1-23-8-5-9(16)13(10(17)6-8)15-18-14(11-3-2-4-24-11)19-20(15)7-12(21)22/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 335.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-difluoro-4-methoxyphenyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74249371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).