methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate

C8H13N3O3 — CID 103108011

IUPACmethyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
SMILESCOCC(C)n1cc(C(=O)OC)nn1
InChIInChI=1S/C8H13N3O3/c1-6(5-13-2)11-4-7(9-10-11)8(12)14-3/h4,6H,5H2,1-3H3
InChIKeyWFWKQFHEIHYZBG-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.27
Rot. Bonds4

About methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate

methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate (PubChem CID 103108011) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
PubChem CID103108011
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Namemethyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
SMILESCOCC(C)n1cc(C(=O)OC)nn1
InChIInChI=1S/C8H13N3O3/c1-6(5-13-2)11-4-7(9-10-11)8(12)14-3/h4,6H,5H2,1-3H3
InChIKeyWFWKQFHEIHYZBG-UHFFFAOYSA-N
XLogP0.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
CID 103108025
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
CID 124562710
methyl 1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 113247997
methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
CID 103107543
methyl 1-[1-(cyclopropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103107694
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103882297
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103108014
4-amino-1-(1-methoxypropan-2-yl)pyrazole-3-carboxamide
CID 107345192
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate (CID 103108011) is methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate is COCC(C)n1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate?
The InChIKey is WFWKQFHEIHYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(5-13-2)11-4-7(9-10-11)8(12)14-3/h4,6H,5H2,1-3H3.
What are the key properties of methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate?
methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 103108011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).