(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone

C9H12BrN3O2 — CID 106464373

IUPAC(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
SMILESCC1CCOC1C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H12BrN3O2/c1-5-3-4-15-8(5)7(14)6-9(10)11-12-13(6)2/h5,8H,3-4H2,1-2H3
InChIKeySNIOBJMNXLAYMO-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.19
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone

(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone (PubChem CID 106464373) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
PubChem CID106464373
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
SMILESCC1CCOC1C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H12BrN3O2/c1-5-3-4-15-8(5)7(14)6-9(10)11-12-13(6)2/h5,8H,3-4H2,1-2H3
InChIKeySNIOBJMNXLAYMO-UHFFFAOYSA-N
XLogP1.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
(3-methyloxolan-2-yl)-(2-methylpyrazol-3-yl)methanone
CID 114972541
(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
CID 115804474
(2-aminocyclohexyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464163
2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464295
[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464204
(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464166
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone
CID 114982057
(5-bromo-3-methyltriazol-4-yl)-(1-methoxy-4-methylcyclohexyl)methanone
CID 106461731
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone (CID 106464373) is (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone is CC1CCOC1C(=O)c1c(Br)nnn1C.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone?
The InChIKey is SNIOBJMNXLAYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-5-3-4-15-8(5)7(14)6-9(10)11-12-13(6)2/h5,8H,3-4H2,1-2H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone has a molecular weight of 274.12 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone is sourced from PubChem (CID 106464373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).