1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid

C14H10BrN3O2S — CID 102642531

IUPAC1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2sccc2Br)c1-c1ccccc1
InChIInChI=1S/C14H10BrN3O2S/c15-10-6-7-21-11(10)8-18-13(9-4-2-1-3-5-9)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyRJSZRTCXYVNUDA-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.52
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid

1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid (PubChem CID 102642531) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
PubChem CID102642531
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2sccc2Br)c1-c1ccccc1
InChIInChI=1S/C14H10BrN3O2S/c15-10-6-7-21-11(10)8-18-13(9-4-2-1-3-5-9)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyRJSZRTCXYVNUDA-UHFFFAOYSA-N
XLogP3.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645799
5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
CID 102642545
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
1-[(5-bromothiophen-3-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645168
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62059443
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
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112821
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid (CID 102642531) is 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2sccc2Br)c1-c1ccccc1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
The InChIKey is RJSZRTCXYVNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-10-6-7-21-11(10)8-18-13(9-4-2-1-3-5-9)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid?
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid has a molecular weight of 364.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 102642531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).