methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate

C8H13N3O3 — CID 103108025

IUPACmethyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(C(C)C(C)O)nn1
InChIInChI=1S/C8H13N3O3/c1-5(6(2)12)11-4-7(9-10-11)8(13)14-3/h4-6,12H,1-3H3
InChIKeyMZBORDMQWGJUSW-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.01
Rot. Bonds3

About methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate

methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate (PubChem CID 103108025) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
PubChem CID103108025
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Namemethyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(C(C)C(C)O)nn1
InChIInChI=1S/C8H13N3O3/c1-5(6(2)12)11-4-7(9-10-11)8(13)14-3/h4-6,12H,1-3H3
InChIKeyMZBORDMQWGJUSW-UHFFFAOYSA-N
XLogP0.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
CID 103108011
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
CID 124562710
methyl 1-[1-(cyclopropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103107694
methyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylate
CID 103107543
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
3-[4-(1-bromoethyl)triazol-1-yl]butan-2-ol
CID 130567128
2-amino-N-[[1-(3-hydroxybutan-2-yl)triazol-4-yl]methyl]acetamide
CID 114778510
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771378
methyl 1-[2-hydroxy-2-(3-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771380
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate (CID 103108025) is methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate is COC(=O)c1cn(C(C)C(C)O)nn1.
What is the InChIKey of methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate?
The InChIKey is MZBORDMQWGJUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(6(2)12)11-4-7(9-10-11)8(13)14-3/h4-6,12H,1-3H3.
What are the key properties of methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate?
methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 103108025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).