N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine

C13H13BrN6 — CID 80674289

IUPACN-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine
SMILESBrCCN(Cc1ccccc1)c1cncc2nnnn12
InChIInChI=1S/C13H13BrN6/c14-6-7-19(10-11-4-2-1-3-5-11)13-9-15-8-12-16-17-18-20(12)13/h1-5,8-9H,6-7,10H2
InChIKeyNVMHRMZTIIUNDR-UHFFFAOYSA-N
MW333.19 g/mol
LogP1.92
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine

N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine (PubChem CID 80674289) has the molecular formula C13H13BrN6 and a molecular weight of 333.19 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine
PubChem CID80674289
Molecular FormulaC13H13BrN6
Molecular Weight333.19 g/mol
Exact Mass332.04
IUPAC NameN-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine
SMILESBrCCN(Cc1ccccc1)c1cncc2nnnn12
InChIInChI=1S/C13H13BrN6/c14-6-7-19(10-11-4-2-1-3-5-11)13-9-15-8-12-16-17-18-20(12)13/h1-5,8-9H,6-7,10H2
InChIKeyNVMHRMZTIIUNDR-UHFFFAOYSA-N
XLogP1.92
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine (CID 80674289) is N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine is BrCCN(Cc1ccccc1)c1cncc2nnnn12.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine?
The InChIKey is NVMHRMZTIIUNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6/c14-6-7-19(10-11-4-2-1-3-5-11)13-9-15-8-12-16-17-18-20(12)13/h1-5,8-9H,6-7,10H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine?
N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine has a molecular weight of 333.19 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)tetrazolo[1,5-a]pyrazin-5-amine is sourced from PubChem (CID 80674289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).