methyl 1-(2-hydroxyethyl)triazole-4-carboxylate

C6H9N3O3 — CID 23268967

IUPACmethyl 1-(2-hydroxyethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCO)nn1
InChIInChI=1S/C6H9N3O3/c1-12-6(11)5-4-9(2-3-10)8-7-5/h4,10H,2-3H2,1H3
InChIKeyBZIFXELNIDCOLM-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.94
Rot. Bonds3

About methyl 1-(2-hydroxyethyl)triazole-4-carboxylate

methyl 1-(2-hydroxyethyl)triazole-4-carboxylate (PubChem CID 23268967) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)triazole-4-carboxylate
PubChem CID23268967
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 1-(2-hydroxyethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCO)nn1
InChIInChI=1S/C6H9N3O3/c1-12-6(11)5-4-9(2-3-10)8-7-5/h4,10H,2-3H2,1H3
InChIKeyBZIFXELNIDCOLM-UHFFFAOYSA-N
XLogP-0.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 12554276
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CID 62060578
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CID 122187955
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CID 11367424
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CID 20750680
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CID 33788212
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CID 62060248
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CID 75480811
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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)triazole-4-carboxylate (CID 23268967) is methyl 1-(2-hydroxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)triazole-4-carboxylate is COC(=O)c1cn(CCO)nn1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)triazole-4-carboxylate?
The InChIKey is BZIFXELNIDCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-6(11)5-4-9(2-3-10)8-7-5/h4,10H,2-3H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)triazole-4-carboxylate?
methyl 1-(2-hydroxyethyl)triazole-4-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 23268967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).