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

C11H14N4O3S — CID 102643382

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCCc1nc(Cn2nnc(C(=O)O)c2COC)cs1
InChIInChI=1S/C11H14N4O3S/c1-3-9-12-7(6-19-9)4-15-8(5-18-2)10(11(16)17)13-14-15/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyNMGJYPYNILCWEV-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.19
Rot. Bonds6

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643382) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643382
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCCc1nc(Cn2nnc(C(=O)O)c2COC)cs1
InChIInChI=1S/C11H14N4O3S/c1-3-9-12-7(6-19-9)4-15-8(5-18-2)10(11(16)17)13-14-15/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyNMGJYPYNILCWEV-UHFFFAOYSA-N
XLogP1.19
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(methoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 102643311
ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103111178
5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62053900
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
1-[(3-carbamoylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643384
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643382) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid is CCc1nc(Cn2nnc(C(=O)O)c2COC)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is NMGJYPYNILCWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-3-9-12-7(6-19-9)4-15-8(5-18-2)10(11(16)17)13-14-15/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.19, 6 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-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).