1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid

C12H15N5O3S — CID 103115359

IUPAC1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
SMILESCC(=O)NCCn1nnc(C(=O)O)c1-c1sc(C)nc1C
InChIInChI=1S/C12H15N5O3S/c1-6-11(21-8(3)14-6)10-9(12(19)20)15-16-17(10)5-4-13-7(2)18/h4-5H2,1-3H3,(H,13,18)(H,19,20)
InChIKeyFYNNWHHOYVNVEL-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.85
Rot. Bonds5

About 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid

1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid (PubChem CID 103115359) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
PubChem CID103115359
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
SMILESCC(=O)NCCn1nnc(C(=O)O)c1-c1sc(C)nc1C
InChIInChI=1S/C12H15N5O3S/c1-6-11(21-8(3)14-6)10-9(12(19)20)15-16-17(10)5-4-13-7(2)18/h4-5H2,1-3H3,(H,13,18)(H,19,20)
InChIKeyFYNNWHHOYVNVEL-UHFFFAOYSA-N
XLogP0.85
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-butyl-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
CID 103115410
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
CID 62058960
N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]but-2-enamide
CID 75278615
N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170829536
N-[2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl]acetamide
CID 63751578
N-(2-acetamidoethyl)-5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 110676773
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114033981
1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
CID 136995797
N-[(3-ethyl-5-methyltriazol-4-yl)methyl]acetamide
CID 157037644
2-(acetamidomethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 110477259
N-[2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75278627

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid (CID 103115359) is 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid is CC(=O)NCCn1nnc(C(=O)O)c1-c1sc(C)nc1C.
What is the InChIKey of 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
The InChIKey is FYNNWHHOYVNVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-6-11(21-8(3)14-6)10-9(12(19)20)15-16-17(10)5-4-13-7(2)18/h4-5H2,1-3H3,(H,13,18)(H,19,20).
What are the key properties of 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid?
1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).