3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid

C14H11N3O2S — CID 82222339

IUPAC3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nncc2-c2cccs2)c1
InChIInChI=1S/C14H11N3O2S/c18-14(19)11-4-1-3-10(7-11)9-17-12(8-15-16-17)13-5-2-6-20-13/h1-8H,9H2,(H,18,19)
InChIKeyRHWBKOUXBGZFRK-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.75
Rot. Bonds4

About 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid

3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid (PubChem CID 82222339) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid
PubChem CID82222339
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nncc2-c2cccs2)c1
InChIInChI=1S/C14H11N3O2S/c18-14(19)11-4-1-3-10(7-11)9-17-12(8-15-16-17)13-5-2-6-20-13/h1-8H,9H2,(H,18,19)
InChIKeyRHWBKOUXBGZFRK-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

3-[[5-(3-aminophenyl)triazol-1-yl]methyl]benzoic acid
CID 82204376
3-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895602
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 82378437
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(3-methylphenyl)methyl]-5-phenyltriazole
CID 14612081

Frequently Asked Questions

What is the IUPAC name of 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid (CID 82222339) is 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2nncc2-c2cccs2)c1.
What is the InChIKey of 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid?
The InChIKey is RHWBKOUXBGZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14(19)11-4-1-3-10(7-11)9-17-12(8-15-16-17)13-5-2-6-20-13/h1-8H,9H2,(H,18,19).
What are the key properties of 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid?
3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic 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 3-[(5-thiophen-2-yltriazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82222339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).