5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid

C14H11N3O2S — CID 102642594

IUPAC5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccs2)c1-c1ccccc1
InChIInChI=1S/C14H11N3O2S/c18-14(19)12-13(10-5-2-1-3-6-10)17(16-15-12)9-11-7-4-8-20-11/h1-8H,9H2,(H,18,19)
InChIKeyFDTCQZDZSSQAAV-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.75
Rot. Bonds4

About 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid

5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 102642594) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID102642594
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccs2)c1-c1ccccc1
InChIInChI=1S/C14H11N3O2S/c18-14(19)12-13(10-5-2-1-3-6-10)17(16-15-12)9-11-7-4-8-20-11/h1-8H,9H2,(H,18,19)
InChIKeyFDTCQZDZSSQAAV-UHFFFAOYSA-N
XLogP2.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
CID 102642545
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63775016
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 102642594) is 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccs2)c1-c1ccccc1.
What is the InChIKey of 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is FDTCQZDZSSQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14(19)12-13(10-5-2-1-3-6-10)17(16-15-12)9-11-7-4-8-20-11/h1-8H,9H2,(H,18,19).
What are the key properties of 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).