4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole

C9H14BrN3 — CID 130599217

IUPAC4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole
SMILESCn1cc(C2C(CBr)C2(C)C)nn1
InChIInChI=1S/C9H14BrN3/c1-9(2)6(4-10)8(9)7-5-13(3)12-11-7/h5-6,8H,4H2,1-3H3
InChIKeyYDSRMPFXQDGINH-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.95
Rot. Bonds2

About 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole

4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole (PubChem CID 130599217) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole
PubChem CID130599217
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole
SMILESCn1cc(C2C(CBr)C2(C)C)nn1
InChIInChI=1S/C9H14BrN3/c1-9(2)6(4-10)8(9)7-5-13(3)12-11-7/h5-6,8H,4H2,1-3H3
InChIKeyYDSRMPFXQDGINH-UHFFFAOYSA-N
XLogP1.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(1-methyltriazol-4-yl)piperidine-2,6-dione
CID 130599132
N-methyl-1-[2-(1-methyltriazol-4-yl)cyclopropyl]methanamine
CID 130599121
[(1S,3S)-2,2-dimethyl-3-(1-methylimidazol-4-yl)cyclopropyl]methanamine
CID 178195147
ethane;4-ethyl-1-methyltriazole
CID 143593274
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
azane;4-bromo-1-methyltriazole
CID 146597860
3-methyliodanuidyl-6-(1-methyltriazol-4-yl)-3-azabicyclo[3.1.0]hexane
CID 176692654
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
ethane;1-methyl-4-propyltriazole
CID 168923376
2-(1-methyltriazol-4-yl)morpholine-3,5-dione
CID 154633985

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole?
The IUPAC name of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole (CID 130599217) is 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole.
What is the SMILES notation for 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole?
The canonical SMILES for 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole is Cn1cc(C2C(CBr)C2(C)C)nn1.
What is the InChIKey of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole?
The InChIKey is YDSRMPFXQDGINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-9(2)6(4-10)8(9)7-5-13(3)12-11-7/h5-6,8H,4H2,1-3H3.
What are the key properties of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole?
4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole has a molecular weight of 244.14 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-methyltriazole is sourced from PubChem (CID 130599217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).