methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate

C11H17BrN4O4 — CID 147324568

IUPACmethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCNC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C11H17BrN4O4/c1-11(2,3)20-10(18)13-5-6-16-8(12)7(14-15-16)9(17)19-4/h5-6H2,1-4H3,(H,13,18)
InChIKeyDALQIPOFUYNSGK-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.35
Rot. Bonds4

About methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate

methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate (PubChem CID 147324568) has the molecular formula C11H17BrN4O4 and a molecular weight of 349.19 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate
PubChem CID147324568
Molecular FormulaC11H17BrN4O4
Molecular Weight349.19 g/mol
Exact Mass348.04
IUPAC Namemethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCNC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C11H17BrN4O4/c1-11(2,3)20-10(18)13-5-6-16-8(12)7(14-15-16)9(17)19-4/h5-6H2,1-4H3,(H,13,18)
InChIKeyDALQIPOFUYNSGK-UHFFFAOYSA-N
XLogP1.35
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(5-methyltetrazol-2-yl)ethyl]carbamate
CID 90148596
methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
CID 167514964
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121149
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120521
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
ethyl 5-(2-bromoacetyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616215
tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
CID 159208170
tert-butyl N-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]carbamate
CID 46344407
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
CID 171616214
1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120436
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-pentan-3-yltriazole-4-carboxylic acid
CID 103117274

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate (CID 147324568) is methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate is COC(=O)c1nnn(CCNC(=O)OC(C)(C)C)c1Br.
What is the InChIKey of methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate?
The InChIKey is DALQIPOFUYNSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O4/c1-11(2,3)20-10(18)13-5-6-16-8(12)7(14-15-16)9(17)19-4/h5-6H2,1-4H3,(H,13,18).
What are the key properties of methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate?
methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate has a molecular weight of 349.19 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 147324568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).