ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride

C7H12ClN3O3 — CID 155821775

IUPACethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c([C@H](C)O)n1.Cl
InChIInChI=1S/C7H11N3O3.ClH/c1-3-13-7(12)6-8-5(4(2)11)9-10-6;/h4,11H,3H2,1-2H3,(H,8,9,10);1H/t4-;/m0./s1
InChIKeyTVPSGOJNCBFYQK-WCCKRBBISA-N
MW221.64 g/mol
LogP0.46
Rot. Bonds3

About ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride

ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride (PubChem CID 155821775) has the molecular formula C7H12ClN3O3 and a molecular weight of 221.64 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
PubChem CID155821775
Molecular FormulaC7H12ClN3O3
Molecular Weight221.64 g/mol
Exact Mass221.06
IUPAC Nameethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c([C@H](C)O)n1.Cl
InChIInChI=1S/C7H11N3O3.ClH/c1-3-13-7(12)6-8-5(4(2)11)9-10-6;/h4,11H,3H2,1-2H3,(H,8,9,10);1H/t4-;/m0./s1
InChIKeyTVPSGOJNCBFYQK-WCCKRBBISA-N
XLogP0.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride (CID 155821775) is ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride is CCOC(=O)c1n[nH]c([C@H](C)O)n1.Cl.
What is the InChIKey of ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The InChIKey is TVPSGOJNCBFYQK-WCCKRBBISA-N. The full InChI is InChI=1S/C7H11N3O3.ClH/c1-3-13-7(12)6-8-5(4(2)11)9-10-6;/h4,11H,3H2,1-2H3,(H,8,9,10);1H/t4-;/m0./s1.
What are the key properties of ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride has a molecular weight of 221.64 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 155821775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).