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

C12H16ClN5 — CID 114632035

IUPACN-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC3CC(Cl)C3(C)C)nccn12
InChIInChI=1S/C12H16ClN5/c1-7-16-17-11-10(14-4-5-18(7)11)15-9-6-8(13)12(9,2)3/h4-5,8-9H,6H2,1-3H3,(H,14,15)
InChIKeyJSKSOGZPVLXVPZ-UHFFFAOYSA-N
MW265.75 g/mol
LogP2.25
Rot. Bonds2

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

N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 114632035) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID114632035
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC NameN-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NC3CC(Cl)C3(C)C)nccn12
InChIInChI=1S/C12H16ClN5/c1-7-16-17-11-10(14-4-5-18(7)11)15-9-6-8(13)12(9,2)3/h4-5,8-9H,6H2,1-3H3,(H,14,15)
InChIKeyJSKSOGZPVLXVPZ-UHFFFAOYSA-N
XLogP2.25
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
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-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 114632035) is N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(NC3CC(Cl)C3(C)C)nccn12.
What is the InChIKey of N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is JSKSOGZPVLXVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-7-16-17-11-10(14-4-5-18(7)11)15-9-6-8(13)12(9,2)3/h4-5,8-9H,6H2,1-3H3,(H,14,15).
What are the key properties of N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 265.75 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylcyclobutyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 114632035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).