1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C14H10FN3O2S — CID 82202313

IUPAC1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2F)c1-c1cccs1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-2-1-4-9(10)8-18-13(11-6-3-7-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyHHQNMRCNTFNOKU-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.89
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 82202313) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID82202313
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2F)c1-c1cccs1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-2-1-4-9(10)8-18-13(11-6-3-7-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyHHQNMRCNTFNOKU-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 82202313) is 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccccc2F)c1-c1cccs1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is HHQNMRCNTFNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-10-5-2-1-4-9(10)8-18-13(11-6-3-7-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82202313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).