3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride

C12H18BrClN4 — CID 46230397

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
SMILESCl.NC12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C12H17BrN4.ClH/c13-10-15-7-17(16-10)12-4-8-1-9(5-12)3-11(14,2-8)6-12;/h7-9H,1-6,14H2;1H
InChIKeyRZMONSHWTOXBIM-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.47
Rot. Bonds1

About 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride

3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride (PubChem CID 46230397) has the molecular formula C12H18BrClN4 and a molecular weight of 333.66 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
PubChem CID46230397
Molecular FormulaC12H18BrClN4
Molecular Weight333.66 g/mol
Exact Mass332.04
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride
SMILESCl.NC12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C12H17BrN4.ClH/c13-10-15-7-17(16-10)12-4-8-1-9(5-12)3-11(14,2-8)6-12;/h7-9H,1-6,14H2;1H
InChIKeyRZMONSHWTOXBIM-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride (CID 46230397) is 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride is Cl.NC12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
The InChIKey is RZMONSHWTOXBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4.ClH/c13-10-15-7-17(16-10)12-4-8-1-9(5-12)3-11(14,2-8)6-12;/h7-9H,1-6,14H2;1H.
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride?
3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)adamantan-1-amine;hydrochloride is sourced from PubChem (CID 46230397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).