3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole

C11H18BrN3 — CID 130943541

IUPAC3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C2CCCCCC2Br)n1C
InChIInChI=1S/C11H18BrN3/c1-8-13-14-11(15(8)2)9-6-4-3-5-7-10(9)12/h9-10H,3-7H2,1-2H3
InChIKeySQTITDNCBCTEHR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.93
Rot. Bonds1

About 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole

3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole (PubChem CID 130943541) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole
PubChem CID130943541
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C2CCCCCC2Br)n1C
InChIInChI=1S/C11H18BrN3/c1-8-13-14-11(15(8)2)9-6-4-3-5-7-10(9)12/h9-10H,3-7H2,1-2H3
InChIKeySQTITDNCBCTEHR-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.93
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

2-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
CID 154883622
[4-methyl-5-(2-methylcyclopentyl)-1,2,4-triazol-3-yl]methanamine
CID 107186492
4-(2-bromocycloheptyl)-2-methyl-1,3-thiazole
CID 131110589
1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole
CID 102075444
5-(2-bromocyclohexyl)-4-chloro-1-methylpyrazole
CID 114662586
2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 61363348
1,2-dibromocyclodecane
CID 73175476
1,2-dibromocyclododecane
CID 13111000
2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane
CID 64561912
5-[2-(aminomethyl)cyclohexyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597244
(2S)-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)piperidine
CID 104915219
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-propyloxolan-3-amine
CID 66253911

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole (CID 130943541) is 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole is Cc1nnc(C2CCCCCC2Br)n1C.
What is the InChIKey of 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole?
The InChIKey is SQTITDNCBCTEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-8-13-14-11(15(8)2)9-6-4-3-5-7-10(9)12/h9-10H,3-7H2,1-2H3.
What are the key properties of 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole?
3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole has a molecular weight of 272.19 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromocycloheptyl)-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 130943541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).