5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid

C13H10N4O2S — CID 102642545

IUPAC5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cscn2)c1-c1ccccc1
InChIInChI=1S/C13H10N4O2S/c18-13(19)11-12(9-4-2-1-3-5-9)17(16-15-11)6-10-7-20-8-14-10/h1-5,7-8H,6H2,(H,18,19)
InChIKeyRIMRVTXFQNBOIY-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.15
Rot. Bonds4

About 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid

5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid (PubChem CID 102642545) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
PubChem CID102642545
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cscn2)c1-c1ccccc1
InChIInChI=1S/C13H10N4O2S/c18-13(19)11-12(9-4-2-1-3-5-9)17(16-15-11)6-10-7-20-8-14-10/h1-5,7-8H,6H2,(H,18,19)
InChIKeyRIMRVTXFQNBOIY-UHFFFAOYSA-N
XLogP2.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-(1,2,4-oxadiazol-5-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645152

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid (CID 102642545) is 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cscn2)c1-c1ccccc1.
What is the InChIKey of 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is RIMRVTXFQNBOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-13(19)11-12(9-4-2-1-3-5-9)17(16-15-11)6-10-7-20-8-14-10/h1-5,7-8H,6H2,(H,18,19).
What are the key properties of 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid?
5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).