1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid

C13H10FN3O4 — CID 82202448

IUPAC1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H10FN3O4/c14-9-4-1-8(2-5-9)3-6-10-12(13(20)21)15-16-17(10)7-11(18)19/h1-6H,7H2,(H,18,19)(H,20,21)/b6-3+
InChIKeyDHZAZQUMMFTZHH-ZZXKWVIFSA-N
MW291.24 g/mol
LogP1.37
Rot. Bonds5

About 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid

1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid (PubChem CID 82202448) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
PubChem CID82202448
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H10FN3O4/c14-9-4-1-8(2-5-9)3-6-10-12(13(20)21)15-16-17(10)7-11(18)19/h1-6H,7H2,(H,18,19)(H,20,21)/b6-3+
InChIKeyDHZAZQUMMFTZHH-ZZXKWVIFSA-N
XLogP1.37
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82205266
1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
CID 82205268
1-butyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylic acid
CID 94943933
1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 94940585
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
2-[4-(4-fluorophenyl)-5-oxotetrazol-1-yl]acetic acid
CID 156506917
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-prop-2-enyltriazol-4-yl]methanamine
CID 82204774
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid (CID 82202448) is 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid is O=C(O)Cn1nnc(C(=O)O)c1/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
The InChIKey is DHZAZQUMMFTZHH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-9-4-1-8(2-5-9)3-6-10-12(13(20)21)15-16-17(10)7-11(18)19/h1-6H,7H2,(H,18,19)(H,20,21)/b6-3+.
What are the key properties of 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid has a molecular weight of 291.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).