1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

C10H13N5O2S — CID 55013687

IUPAC1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1cscn1
InChIInChI=1S/C10H13N5O2S/c1-14(4-8-6-18-7-11-8)2-3-15-5-9(10(16)17)12-13-15/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyVSMUXSUVFWFTHL-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.56
Rot. Bonds6

About 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 55013687) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID55013687
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1cscn1
InChIInChI=1S/C10H13N5O2S/c1-14(4-8-6-18-7-11-8)2-3-15-5-9(10(16)17)12-13-15/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyVSMUXSUVFWFTHL-UHFFFAOYSA-N
XLogP0.56
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (CID 55013687) is 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1cscn1.
What is the InChIKey of 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is VSMUXSUVFWFTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-14(4-8-6-18-7-11-8)2-3-15-5-9(10(16)17)12-13-15/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55013687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).