N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C11H14BrN5 — CID 80667013

IUPACN-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(N(CCBr)C3CC3)nccn12
InChIInChI=1S/C11H14BrN5/c1-8-14-15-11-10(13-5-7-16(8)11)17(6-4-12)9-2-3-9/h5,7,9H,2-4,6H2,1H3
InChIKeyADCWURPVLGNCBF-UHFFFAOYSA-N
MW296.17 g/mol
LogP1.80
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 80667013) has the molecular formula C11H14BrN5 and a molecular weight of 296.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID80667013
Molecular FormulaC11H14BrN5
Molecular Weight296.17 g/mol
Exact Mass295.04
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(N(CCBr)C3CC3)nccn12
InChIInChI=1S/C11H14BrN5/c1-8-14-15-11-10(13-5-7-16(8)11)17(6-4-12)9-2-3-9/h5,7,9H,2-4,6H2,1H3
InChIKeyADCWURPVLGNCBF-UHFFFAOYSA-N
XLogP1.80
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.80
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-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 80667013) is N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(N(CCBr)C3CC3)nccn12.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is ADCWURPVLGNCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5/c1-8-14-15-11-10(13-5-7-16(8)11)17(6-4-12)9-2-3-9/h5,7,9H,2-4,6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 296.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 80667013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).