4-(bromomethyl)-1-cycloheptyltriazole

C10H16BrN3 — CID 82930345

IUPAC4-(bromomethyl)-1-cycloheptyltriazole
SMILESBrCc1cn(C2CCCCCC2)nn1
InChIInChI=1S/C10H16BrN3/c11-7-9-8-14(13-12-9)10-5-3-1-2-4-6-10/h8,10H,1-7H2
InChIKeyQDDHYLDBMRVTJA-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.07
Rot. Bonds2

About 4-(bromomethyl)-1-cycloheptyltriazole

4-(bromomethyl)-1-cycloheptyltriazole (PubChem CID 82930345) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-(bromomethyl)-1-cycloheptyltriazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-cycloheptyltriazole
PubChem CID82930345
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name4-(bromomethyl)-1-cycloheptyltriazole
SMILESBrCc1cn(C2CCCCCC2)nn1
InChIInChI=1S/C10H16BrN3/c11-7-9-8-14(13-12-9)10-5-3-1-2-4-6-10/h8,10H,1-7H2
InChIKeyQDDHYLDBMRVTJA-UHFFFAOYSA-N
XLogP3.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.07
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

(1-cyclobutyltriazol-4-yl)methanamine
CID 84649674
(1-cyclobutyltriazol-4-yl)methanamine;dihydrochloride
CID 122156702
N-[(1-cyclopentyltriazol-4-yl)methyl]cyclopropanamine
CID 66193785
1,4-dicyclohexyltriazole
CID 46204135
2-amino-3-(1-cyclohexyltriazol-4-yl)propanoic acid
CID 116735154
4-(bromomethyl)-1-(cyclopentylmethyl)triazole
CID 62400118
2-(1-cyclopropyltriazol-4-yl)ethanamine
CID 84649663
2-chloro-N-[(1-cyclopentyltriazol-4-yl)methyl]acetamide
CID 166430643
1-(1-cyclohexyltriazol-4-yl)propan-1-amine
CID 106227983
2-[1-(2-hydroxycycloheptyl)triazol-4-yl]acetic acid
CID 107461685
4-(chloromethyl)-1-(oxan-3-yl)triazole
CID 107137451
N-[[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]methyl]-2-methoxy-N-methylethanamine
CID 46983715

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-cycloheptyltriazole?
The IUPAC name of 4-(bromomethyl)-1-cycloheptyltriazole (CID 82930345) is 4-(bromomethyl)-1-cycloheptyltriazole.
What is the SMILES notation for 4-(bromomethyl)-1-cycloheptyltriazole?
The canonical SMILES for 4-(bromomethyl)-1-cycloheptyltriazole is BrCc1cn(C2CCCCCC2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-cycloheptyltriazole?
The InChIKey is QDDHYLDBMRVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c11-7-9-8-14(13-12-9)10-5-3-1-2-4-6-10/h8,10H,1-7H2.
What are the key properties of 4-(bromomethyl)-1-cycloheptyltriazole?
4-(bromomethyl)-1-cycloheptyltriazole has a molecular weight of 258.16 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-cycloheptyltriazole is sourced from PubChem (CID 82930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).