2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C10H11N5O3S — CID 112735557

IUPAC2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cn(C)nn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c1-5(9-12-7(4-19-9)10(17)18)11-8(16)6-3-15(2)14-13-6/h3-5H,1-2H3,(H,11,16)(H,17,18)
InChIKeyYPGMITSVNYNYOQ-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.46
Rot. Bonds4

About 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 112735557) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID112735557
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cn(C)nn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c1-5(9-12-7(4-19-9)10(17)18)11-8(16)6-3-15(2)14-13-6/h3-5H,1-2H3,(H,11,16)(H,17,18)
InChIKeyYPGMITSVNYNYOQ-UHFFFAOYSA-N
XLogP0.46
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 112735557) is 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1cn(C)nn1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YPGMITSVNYNYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-5(9-12-7(4-19-9)10(17)18)11-8(16)6-3-15(2)14-13-6/h3-5H,1-2H3,(H,11,16)(H,17,18).
What are the key properties of 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methyltriazole-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 112735557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).