1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C9H7N3O4S — CID 82202307

IUPAC1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C9H7N3O4S/c13-6(14)4-12-8(5-2-1-3-17-5)7(9(15)16)10-11-12/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyOHVVEBQCIZFEDV-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.79
Rot. Bonds4

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

1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 82202307) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID82202307
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C9H7N3O4S/c13-6(14)4-12-8(5-2-1-3-17-5)7(9(15)16)10-11-12/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyOHVVEBQCIZFEDV-UHFFFAOYSA-N
XLogP0.79
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
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-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 82202307) is 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)Cn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is OHVVEBQCIZFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c13-6(14)4-12-8(5-2-1-3-17-5)7(9(15)16)10-11-12/h1-3H,4H2,(H,13,14)(H,15,16).
What are the key properties of 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82202307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).