[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C11H21ClN4O — CID 172779414

IUPAC[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCC1(C)CC(Cn2ncnc2CN)CCO1.Cl
InChIInChI=1S/C11H20N4O.ClH/c1-11(2)5-9(3-4-16-11)7-15-10(6-12)13-8-14-15;/h8-9H,3-7,12H2,1-2H3;1H
InChIKeyOAZRPJDOMXXJEJ-UHFFFAOYSA-N
MW260.77 g/mol
LogP1.36
Rot. Bonds3

About [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 172779414) has the molecular formula C11H21ClN4O and a molecular weight of 260.77 g/mol. Its IUPAC name is [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID172779414
Molecular FormulaC11H21ClN4O
Molecular Weight260.77 g/mol
Exact Mass260.14
IUPAC Name[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCC1(C)CC(Cn2ncnc2CN)CCO1.Cl
InChIInChI=1S/C11H20N4O.ClH/c1-11(2)5-9(3-4-16-11)7-15-10(6-12)13-8-14-15;/h8-9H,3-7,12H2,1-2H3;1H
InChIKeyOAZRPJDOMXXJEJ-UHFFFAOYSA-N
XLogP1.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 172779414) is [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is CC1(C)CC(Cn2ncnc2CN)CCO1.Cl.
What is the InChIKey of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is OAZRPJDOMXXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O.ClH/c1-11(2)5-9(3-4-16-11)7-15-10(6-12)13-8-14-15;/h8-9H,3-7,12H2,1-2H3;1H.
What are the key properties of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 260.77 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 172779414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).