methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate

C8H14N4O3 — CID 166457080

IUPACmethyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCNCCO)n1
InChIInChI=1S/C8H14N4O3/c1-15-8(14)7-10-6-12(11-7)4-2-9-3-5-13/h6,9,13H,2-5H2,1H3
InChIKeyPEUQACCFFUOPDA-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.35
Rot. Bonds6

About methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 166457080) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID166457080
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Namemethyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCNCCO)n1
InChIInChI=1S/C8H14N4O3/c1-15-8(14)7-10-6-12(11-7)4-2-9-3-5-13/h6,9,13H,2-5H2,1H3
InChIKeyPEUQACCFFUOPDA-UHFFFAOYSA-N
XLogP-1.35
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 106453908
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925205
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate (CID 166457080) is methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCNCCO)n1.
What is the InChIKey of methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PEUQACCFFUOPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-15-8(14)7-10-6-12(11-7)4-2-9-3-5-13/h6,9,13H,2-5H2,1H3.
What are the key properties of methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 214.22 g/mol, XLogP of -1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 166457080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).