(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride

C5H12Cl2N4 — CID 139022449

IUPAC(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
SMILESCc1nc([C@@H](C)N)n[nH]1.Cl.Cl
InChIInChI=1S/C5H10N4.2ClH/c1-3(6)5-7-4(2)8-9-5;;/h3H,6H2,1-2H3,(H,7,8,9);2*1H/t3-;;/m1../s1
InChIKeyVUKQBFLHDHDODR-HWYNEVGZSA-N
MW199.09 g/mol
LogP0.98
Rot. Bonds1

About (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride

(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride (PubChem CID 139022449) has the molecular formula C5H12Cl2N4 and a molecular weight of 199.09 g/mol. Its IUPAC name is (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
PubChem CID139022449
Molecular FormulaC5H12Cl2N4
Molecular Weight199.09 g/mol
Exact Mass198.04
IUPAC Name(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
SMILESCc1nc([C@@H](C)N)n[nH]1.Cl.Cl
InChIInChI=1S/C5H10N4.2ClH/c1-3(6)5-7-4(2)8-9-5;;/h3H,6H2,1-2H3,(H,7,8,9);2*1H/t3-;;/m1../s1
InChIKeyVUKQBFLHDHDODR-HWYNEVGZSA-N
XLogP0.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
The IUPAC name of (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride (CID 139022449) is (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride.
What is the SMILES notation for (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
The canonical SMILES for (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride is Cc1nc([C@@H](C)N)n[nH]1.Cl.Cl.
What is the InChIKey of (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
The InChIKey is VUKQBFLHDHDODR-HWYNEVGZSA-N. The full InChI is InChI=1S/C5H10N4.2ClH/c1-3(6)5-7-4(2)8-9-5;;/h3H,6H2,1-2H3,(H,7,8,9);2*1H/t3-;;/m1../s1.
What are the key properties of (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride?
(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride has a molecular weight of 199.09 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 139022449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).