tert-butyl 5-bromo-3-methyltriazole-4-carboxylate

C8H12BrN3O2 — CID 130597548

IUPACtert-butyl 5-bromo-3-methyltriazole-4-carboxylate
SMILESCn1nnc(Br)c1C(=O)OC(C)(C)C
InChIInChI=1S/C8H12BrN3O2/c1-8(2,3)14-7(13)5-6(9)10-11-12(5)4/h1-4H3
InChIKeyNWAMGDCKEOHHCY-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl 5-bromo-3-methyltriazole-4-carboxylate

tert-butyl 5-bromo-3-methyltriazole-4-carboxylate (PubChem CID 130597548) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-methyltriazole-4-carboxylate
PubChem CID130597548
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Nametert-butyl 5-bromo-3-methyltriazole-4-carboxylate
SMILESCn1nnc(Br)c1C(=O)OC(C)(C)C
InChIInChI=1S/C8H12BrN3O2/c1-8(2,3)14-7(13)5-6(9)10-11-12(5)4/h1-4H3
InChIKeyNWAMGDCKEOHHCY-UHFFFAOYSA-N
XLogP1.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
CID 106461615
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464295
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
5-bromo-N-cyano-3-methyltriazole-4-carboxamide
CID 130597545
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
tert-butyl 3-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 118060458
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-methyltriazole-4-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-methyltriazole-4-carboxylate (CID 130597548) is tert-butyl 5-bromo-3-methyltriazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-methyltriazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-methyltriazole-4-carboxylate is Cn1nnc(Br)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-3-methyltriazole-4-carboxylate?
The InChIKey is NWAMGDCKEOHHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-8(2,3)14-7(13)5-6(9)10-11-12(5)4/h1-4H3.
What are the key properties of tert-butyl 5-bromo-3-methyltriazole-4-carboxylate?
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate has a molecular weight of 262.11 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-methyltriazole-4-carboxylate is sourced from PubChem (CID 130597548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).