N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C13H18BrN5 — CID 102637612

IUPACN-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(N(C)C3CCCCC3Br)nccn12
InChIInChI=1S/C13H18BrN5/c1-9-16-17-13-12(15-7-8-19(9)13)18(2)11-6-4-3-5-10(11)14/h7-8,10-11H,3-6H2,1-2H3
InChIKeyDGVMACKGNJVIFF-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.58
Rot. Bonds2

About N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 102637612) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID102637612
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC NameN-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(N(C)C3CCCCC3Br)nccn12
InChIInChI=1S/C13H18BrN5/c1-9-16-17-13-12(15-7-8-19(9)13)18(2)11-6-4-3-5-10(11)14/h7-8,10-11H,3-6H2,1-2H3
InChIKeyDGVMACKGNJVIFF-UHFFFAOYSA-N
XLogP2.58
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 102637612) is N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(N(C)C3CCCCC3Br)nccn12.
What is the InChIKey of N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is DGVMACKGNJVIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-9-16-17-13-12(15-7-8-19(9)13)18(2)11-6-4-3-5-10(11)14/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 324.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 102637612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).