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

C16H15N3O2S — CID 94940478

IUPAC1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESCCc1ccccc1-n1nnc(C(=O)O)c1Cc1cccs1
InChIInChI=1S/C16H15N3O2S/c1-2-11-6-3-4-8-13(11)19-14(10-12-7-5-9-22-12)15(16(20)21)17-18-19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyIOZOYYMRVCRPFS-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.18
Rot. Bonds5

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

1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 94940478) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID94940478
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESCCc1ccccc1-n1nnc(C(=O)O)c1Cc1cccs1
InChIInChI=1S/C16H15N3O2S/c1-2-11-6-3-4-8-13(11)19-14(10-12-7-5-9-22-12)15(16(20)21)17-18-19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyIOZOYYMRVCRPFS-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 94962700
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
CID 94940430
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
5-ethyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82200987
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
1-[5-ethyl-1-(2-propylphenyl)triazol-4-yl]propan-1-one
CID 107431385
1-(2-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154900
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63775016
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 94940478) is 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is CCc1ccccc1-n1nnc(C(=O)O)c1Cc1cccs1.
What is the InChIKey of 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is IOZOYYMRVCRPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-11-6-3-4-8-13(11)19-14(10-12-7-5-9-22-12)15(16(20)21)17-18-19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).