ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate

C12H21N3O3 — CID 103106252

IUPACethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1C(C)COC
InChIInChI=1S/C12H21N3O3/c1-5-7-10-11(12(16)18-6-2)13-14-15(10)9(3)8-17-4/h9H,5-8H2,1-4H3
InChIKeyUWRVSYNOMGAVGB-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.61
Rot. Bonds7

About ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate

ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate (PubChem CID 103106252) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate
PubChem CID103106252
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OCC)nnn1C(C)COC
InChIInChI=1S/C12H21N3O3/c1-5-7-10-11(12(16)18-6-2)13-14-15(10)9(3)8-17-4/h9H,5-8H2,1-4H3
InChIKeyUWRVSYNOMGAVGB-UHFFFAOYSA-N
XLogP1.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
methyl 1-[1-(diethylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylate
CID 103113651
methyl 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-propyltriazole-4-carboxylate
CID 103113726
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
1-(4-methoxybutan-2-yl)-5-propyltriazol-4-amine
CID 116500378
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
ethyl 5-amino-1-propan-2-yl-4-propylpyrazole-3-carboxylate
CID 165476892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate (CID 103106252) is ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OCC)nnn1C(C)COC.
What is the InChIKey of ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate?
The InChIKey is UWRVSYNOMGAVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-7-10-11(12(16)18-6-2)13-14-15(10)9(3)8-17-4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate?
ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methoxypropan-2-yl)-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103106252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).