1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C14H11N3O2S — CID 50945152

IUPAC1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2-c2cccs2)c1
InChIInChI=1S/C14H11N3O2S/c1-9-4-2-5-10(8-9)17-13(11-6-3-7-20-11)12(14(18)19)15-16-17/h2-8H,1H3,(H,18,19)
InChIKeyPTHXKCFWFMBJAE-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.00
Rot. Bonds3

About 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid

1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 50945152) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID50945152
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2-c2cccs2)c1
InChIInChI=1S/C14H11N3O2S/c1-9-4-2-5-10(8-9)17-13(11-6-3-7-20-11)12(14(18)19)15-16-17/h2-8H,1H3,(H,18,19)
InChIKeyPTHXKCFWFMBJAE-UHFFFAOYSA-N
XLogP3.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 50945152) is 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid is Cc1cccc(-n2nnc(C(=O)O)c2-c2cccs2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is PTHXKCFWFMBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-9-4-2-5-10(8-9)17-13(11-6-3-7-20-11)12(14(18)19)15-16-17/h2-8H,1H3,(H,18,19).
What are the key properties of 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 50945152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).