ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate

C13H23N3O4 — CID 103108202

IUPACethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)COC)c1CC(C)C
InChIInChI=1S/C13H23N3O4/c1-5-20-13(18)12-11(6-9(2)3)16(15-14-12)7-10(17)8-19-4/h9-10,17H,5-8H2,1-4H3
InChIKeySPGKATXHUVQFCJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.66
Rot. Bonds8

About ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate

ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate (PubChem CID 103108202) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
PubChem CID103108202
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nameethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)COC)c1CC(C)C
InChIInChI=1S/C13H23N3O4/c1-5-20-13(18)12-11(6-9(2)3)16(15-14-12)7-10(17)8-19-4/h9-10,17H,5-8H2,1-4H3
InChIKeySPGKATXHUVQFCJ-UHFFFAOYSA-N
XLogP0.66
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-methylpentyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108222
ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103109469
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108217
ethyl 1-[3-(dimethylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108172
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
ethyl 5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylate
CID 103108488
ethyl 1-[3-(methylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108220
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate
CID 103106252
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
ethyl 1-[(4-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108151

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate (CID 103108202) is ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(O)COC)c1CC(C)C.
What is the InChIKey of ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate?
The InChIKey is SPGKATXHUVQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-5-20-13(18)12-11(6-9(2)3)16(15-14-12)7-10(17)8-19-4/h9-10,17H,5-8H2,1-4H3.
What are the key properties of ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate?
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103108202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).