1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine

C12H21BrN4 — CID 106464672

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
SMILESCn1nnc(Br)c1C(N)CC1CCCCCC1
InChIInChI=1S/C12H21BrN4/c1-17-11(12(13)15-16-17)10(14)8-9-6-4-2-3-5-7-9/h9-10H,2-8,14H2,1H3
InChIKeyXLDDJOSKXVMPDE-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.94
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine (PubChem CID 106464672) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
PubChem CID106464672
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
SMILESCn1nnc(Br)c1C(N)CC1CCCCCC1
InChIInChI=1S/C12H21BrN4/c1-17-11(12(13)15-16-17)10(14)8-9-6-4-2-3-5-7-9/h9-10H,2-8,14H2,1H3
InChIKeyXLDDJOSKXVMPDE-UHFFFAOYSA-N
XLogP2.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-cyclohexylethanamine
CID 106464757
[(5-bromo-3-methyltriazol-4-yl)-cyclooctylmethyl]hydrazine
CID 106466142
1-(4-bromo-1-methylpyrazol-5-yl)-2-cyclopentylethanamine
CID 105054241
2-(azetidin-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)ethanamine
CID 127002795
7-bicyclo[4.1.0]heptanyl-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464579
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464960
(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
(5-bromo-3-methyltriazol-4-yl)-(4-tert-butylcyclohexyl)methanamine
CID 106462514
1-(5-bromo-3-methyltriazol-4-yl)pentan-1-amine
CID 106462704
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
CID 106462551
[1-(5-bromo-3-methyltriazol-4-yl)-3-(oxan-2-yl)propyl]hydrazine
CID 106466425
1-(5-bromo-3-methyltriazol-4-yl)decan-1-amine
CID 106465292

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine (CID 106464672) is 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine is Cn1nnc(Br)c1C(N)CC1CCCCCC1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine?
The InChIKey is XLDDJOSKXVMPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-17-11(12(13)15-16-17)10(14)8-9-6-4-2-3-5-7-9/h9-10H,2-8,14H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine has a molecular weight of 301.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine is sourced from PubChem (CID 106464672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).