4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane

C10H17BrN4 — CID 130678061

IUPAC4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane
SMILESCn1cc(CN2CCCC(Br)CC2)nn1
InChIInChI=1S/C10H17BrN4/c1-14-7-10(12-13-14)8-15-5-2-3-9(11)4-6-15/h7,9H,2-6,8H2,1H3
InChIKeyLNDVPDXRWIBLOP-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.56
Rot. Bonds2

About 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane

4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane (PubChem CID 130678061) has the molecular formula C10H17BrN4 and a molecular weight of 273.18 g/mol. Its IUPAC name is 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane.

Molecular Properties

Compound Name4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane
PubChem CID130678061
Molecular FormulaC10H17BrN4
Molecular Weight273.18 g/mol
Exact Mass272.06
IUPAC Name4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane
SMILESCn1cc(CN2CCCC(Br)CC2)nn1
InChIInChI=1S/C10H17BrN4/c1-14-7-10(12-13-14)8-15-5-2-3-9(11)4-6-15/h7,9H,2-6,8H2,1H3
InChIKeyLNDVPDXRWIBLOP-UHFFFAOYSA-N
XLogP1.56
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-2-methyl-1-[(1-methyltriazol-4-yl)methyl]piperidine
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3-ethyl-N-methyl-1-[(1-methyltriazol-4-yl)methyl]piperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane?
The IUPAC name of 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane (CID 130678061) is 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane.
What is the SMILES notation for 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane?
The canonical SMILES for 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane is Cn1cc(CN2CCCC(Br)CC2)nn1.
What is the InChIKey of 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane?
The InChIKey is LNDVPDXRWIBLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4/c1-14-7-10(12-13-14)8-15-5-2-3-9(11)4-6-15/h7,9H,2-6,8H2,1H3.
What are the key properties of 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane?
4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane has a molecular weight of 273.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1-methyltriazol-4-yl)methyl]azepane is sourced from PubChem (CID 130678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).