1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C14H10BrN3O2S — CID 102645254

IUPAC1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(Br)c2)c1-c1cccs1
InChIInChI=1S/C14H10BrN3O2S/c15-10-4-1-3-9(7-10)8-18-13(11-5-2-6-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyLVJSDHCSQIQSIL-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.52
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645254) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645254
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(Br)c2)c1-c1cccs1
InChIInChI=1S/C14H10BrN3O2S/c15-10-4-1-3-9(7-10)8-18-13(11-5-2-6-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyLVJSDHCSQIQSIL-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

Analyze 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
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-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645254) is 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccc(Br)c2)c1-c1cccs1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is LVJSDHCSQIQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-10-4-1-3-9(7-10)8-18-13(11-5-2-6-21-11)12(14(19)20)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-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-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).