ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate

C10H17N3O3 — CID 103022492

IUPACethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)OC)n(C)n1
InChIInChI=1S/C10H17N3O3/c1-6-16-8(14)7-11-9(13(4)12-7)10(2,3)15-5/h6H2,1-5H3
InChIKeyDHQWJBIGACOJQQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.87
Rot. Bonds4

About ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 103022492) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID103022492
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)OC)n(C)n1
InChIInChI=1S/C10H17N3O3/c1-6-16-8(14)7-11-9(13(4)12-7)10(2,3)15-5/h6H2,1-5H3
InChIKeyDHQWJBIGACOJQQ-UHFFFAOYSA-N
XLogP0.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(methoxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
CID 112603918
ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate
CID 20744905
methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
CID 166436465
ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate
CID 63382084
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 1-methyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-carboxylate
CID 104622708
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole-3-carboxylate
CID 63381973
ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
CID 63382177

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 103022492) is ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(C)(C)OC)n(C)n1.
What is the InChIKey of ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DHQWJBIGACOJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-6-16-8(14)7-11-9(13(4)12-7)10(2,3)15-5/h6H2,1-5H3.
What are the key properties of ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 103022492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).