1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C13H12N4O2S2 — CID 102645327

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCc1nc(Cn2nnc(C(=O)O)c2-c2cccs2)cs1
InChIInChI=1S/C13H12N4O2S2/c1-2-10-14-8(7-21-10)6-17-12(9-4-3-5-20-9)11(13(18)19)15-16-17/h3-5,7H,2,6H2,1H3,(H,18,19)
InChIKeyRUMMDTXWCSJBQQ-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.77
Rot. Bonds5

About 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645327) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645327
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCc1nc(Cn2nnc(C(=O)O)c2-c2cccs2)cs1
InChIInChI=1S/C13H12N4O2S2/c1-2-10-14-8(7-21-10)6-17-12(9-4-3-5-20-9)11(13(18)19)15-16-17/h3-5,7H,2,6H2,1H3,(H,18,19)
InChIKeyRUMMDTXWCSJBQQ-UHFFFAOYSA-N
XLogP2.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62053900
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643382
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402
5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62060911
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645327) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is CCc1nc(Cn2nnc(C(=O)O)c2-c2cccs2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is RUMMDTXWCSJBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-2-10-14-8(7-21-10)6-17-12(9-4-3-5-20-9)11(13(18)19)15-16-17/h3-5,7H,2,6H2,1H3,(H,18,19).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 320.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).