1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride

C12H20ClN5 — CID 82025952

IUPAC1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1cc(C)n2c(C(N)CC(C)C)nnc2n1.Cl
InChIInChI=1S/C12H19N5.ClH/c1-7(2)5-10(13)11-15-16-12-14-8(3)6-9(4)17(11)12;/h6-7,10H,5,13H2,1-4H3;1H
InChIKeyJBJUIZUFNMOITG-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.21
Rot. Bonds3

About 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride

1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 82025952) has the molecular formula C12H20ClN5 and a molecular weight of 269.78 g/mol. Its IUPAC name is 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride
PubChem CID82025952
Molecular FormulaC12H20ClN5
Molecular Weight269.78 g/mol
Exact Mass269.14
IUPAC Name1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1cc(C)n2c(C(N)CC(C)C)nnc2n1.Cl
InChIInChI=1S/C12H19N5.ClH/c1-7(2)5-10(13)11-15-16-12-14-8(3)6-9(4)17(11)12;/h6-7,10H,5,13H2,1-4H3;1H
InChIKeyJBJUIZUFNMOITG-UHFFFAOYSA-N
XLogP2.21
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride (CID 82025952) is 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride is Cc1cc(C)n2c(C(N)CC(C)C)nnc2n1.Cl.
What is the InChIKey of 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is JBJUIZUFNMOITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5.ClH/c1-7(2)5-10(13)11-15-16-12-14-8(3)6-9(4)17(11)12;/h6-7,10H,5,13H2,1-4H3;1H.
What are the key properties of 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride?
1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 269.78 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 82025952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).