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

C10H17N3O3 — CID 106453908

IUPACmethyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCOCC(C)C)n1
InChIInChI=1S/C10H17N3O3/c1-8(2)6-16-5-4-13-7-11-9(12-13)10(14)15-3/h7-8H,4-6H2,1-3H3
InChIKeyPQEJNROBBMSRAJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.74
Rot. Bonds6

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

methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 106453908) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID106453908
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Namemethyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCOCC(C)C)n1
InChIInChI=1S/C10H17N3O3/c1-8(2)6-16-5-4-13-7-11-9(12-13)10(14)15-3/h7-8H,4-6H2,1-3H3
InChIKeyPQEJNROBBMSRAJ-UHFFFAOYSA-N
XLogP0.74
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
1-(2-propoxyethyl)-1,2,4-triazole-3-carboxylic acid
CID 141032274
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
CID 78955709
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 109412221

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate (CID 106453908) is methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCOCC(C)C)n1.
What is the InChIKey of methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PQEJNROBBMSRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-8(2)6-16-5-4-13-7-11-9(12-13)10(14)15-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 106453908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).