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

C11H14N4O3S — CID 29082492

IUPAC1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid
SMILESCc1ncsc1CCOCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H14N4O3S/c1-8-10(19-7-12-8)2-4-18-5-3-15-6-9(11(16)17)13-14-15/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyKHMQZKDUSHMEKR-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.00
Rot. Bonds7

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

1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid (PubChem CID 29082492) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid
PubChem CID29082492
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid
SMILESCc1ncsc1CCOCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H14N4O3S/c1-8-10(19-7-12-8)2-4-18-5-3-15-6-9(11(16)17)13-14-15/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyKHMQZKDUSHMEKR-UHFFFAOYSA-N
XLogP1.00
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid (CID 29082492) is 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid is Cc1ncsc1CCOCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid?
The InChIKey is KHMQZKDUSHMEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-8-10(19-7-12-8)2-4-18-5-3-15-6-9(11(16)17)13-14-15/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid?
1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).