methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate

C9H15N3O2 — CID 58459637

IUPACmethyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(C)(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-9(2,3)6-12-5-7(10-11-12)8(13)14-4/h5H,6H2,1-4H3
InChIKeyGGCQSUNLBZVKNY-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.11
Rot. Bonds2

About methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate

methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate (PubChem CID 58459637) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
PubChem CID58459637
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(C)(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-9(2,3)6-12-5-7(10-11-12)8(13)14-4/h5H,6H2,1-4H3
InChIKeyGGCQSUNLBZVKNY-UHFFFAOYSA-N
XLogP1.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
CID 14966800
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 44511232

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate (CID 58459637) is methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate is COC(=O)c1cn(CC(C)(C)C)nn1.
What is the InChIKey of methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate?
The InChIKey is GGCQSUNLBZVKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)6-12-5-7(10-11-12)8(13)14-4/h5H,6H2,1-4H3.
What are the key properties of methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate?
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 58459637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).