(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride

C8H13Cl2N5 — CID 82025953

IUPAC(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
SMILESCc1cc(C)n2c(CN)nnc2n1.Cl.Cl
InChIInChI=1S/C8H11N5.2ClH/c1-5-3-6(2)13-7(4-9)11-12-8(13)10-5;;/h3H,4,9H2,1-2H3;2*1H
InChIKeyYBRGQFNJYBECPV-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.04
Rot. Bonds1

About (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride

(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride (PubChem CID 82025953) has the molecular formula C8H13Cl2N5 and a molecular weight of 250.13 g/mol. Its IUPAC name is (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
PubChem CID82025953
Molecular FormulaC8H13Cl2N5
Molecular Weight250.13 g/mol
Exact Mass249.05
IUPAC Name(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
SMILESCc1cc(C)n2c(CN)nnc2n1.Cl.Cl
InChIInChI=1S/C8H11N5.2ClH/c1-5-3-6(2)13-7(4-9)11-12-8(13)10-5;;/h3H,4,9H2,1-2H3;2*1H
InChIKeyYBRGQFNJYBECPV-UHFFFAOYSA-N
XLogP1.04
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride?
The IUPAC name of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride (CID 82025953) is (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride.
What is the SMILES notation for (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride?
The canonical SMILES for (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride is Cc1cc(C)n2c(CN)nnc2n1.Cl.Cl.
What is the InChIKey of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride?
The InChIKey is YBRGQFNJYBECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5.2ClH/c1-5-3-6(2)13-7(4-9)11-12-8(13)10-5;;/h3H,4,9H2,1-2H3;2*1H.
What are the key properties of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride?
(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride has a molecular weight of 250.13 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride is sourced from PubChem (CID 82025953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).