(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone

C9H12BrN3O — CID 106461493

IUPAC(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
SMILESCn1nnc(Br)c1C(=O)C1CCCC1
InChIInChI=1S/C9H12BrN3O/c1-13-7(9(10)11-12-13)8(14)6-4-2-3-5-6/h6H,2-5H2,1H3
InChIKeyRZXOPCWUGPXDHY-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.95
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone

(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone (PubChem CID 106461493) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
PubChem CID106461493
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
SMILESCn1nnc(Br)c1C(=O)C1CCCC1
InChIInChI=1S/C9H12BrN3O/c1-13-7(9(10)11-12-13)8(14)6-4-2-3-5-6/h6H,2-5H2,1H3
InChIKeyRZXOPCWUGPXDHY-UHFFFAOYSA-N
XLogP1.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464204
(2-aminocyclohexyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464163
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
2-adamantyl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464295
(3-amino-2-bicyclo[2.2.1]heptanyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464166
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
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
3-azabicyclo[3.1.0]hexan-3-yl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130921394
(3-aminoazetidin-1-yl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130597552
(5-bromo-3-methyltriazol-4-yl)-(2,6-dichlorophenyl)methanone
CID 106464381
(1-aminocyclopentyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464088

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone (CID 106461493) is (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone is Cn1nnc(Br)c1C(=O)C1CCCC1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone?
The InChIKey is RZXOPCWUGPXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-13-7(9(10)11-12-13)8(14)6-4-2-3-5-6/h6H,2-5H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone?
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone has a molecular weight of 258.12 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone is sourced from PubChem (CID 106461493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).