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

C14H10FN3O2S — CID 82202312

IUPAC1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(F)cc2)c1-c1cccs1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)8-18-13(11-2-1-7-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyGBONRFAWOLRHNE-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.89
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 82202312) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID82202312
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(F)cc2)c1-c1cccs1
InChIInChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)8-18-13(11-2-1-7-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyGBONRFAWOLRHNE-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 82202312) is 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(F)cc2)c1-c1cccs1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is GBONRFAWOLRHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-10-5-3-9(4-6-10)8-18-13(11-2-1-7-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[(4-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-[(4-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82202312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).