[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride

C11H21ClN4O — CID 169041714

IUPAC[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride
SMILESCC1(C)CC(Cn2ncnc2C[NH3+])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
LogP-2.77
Rot. Bonds3

About [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride

[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride (PubChem CID 169041714) 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]methylazanium chloride.

Molecular Properties

Compound Name[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride
PubChem CID169041714
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]methylazanium chloride
SMILESCC1(C)CC(Cn2ncnc2C[NH3+])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
XLogP-2.77
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 5-2.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methyl-1,2,4-triazol-3-yl)methyl]-4-(oxan-4-yl)piperidine
CID 86770994
1-(5-Ethyl-3,4-dimethyloxolan-2-yl)-1,2,4-triazole-3-carboximidamide
CID 23524217
[2-(Oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 65648870
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65650815
Ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium
CID 169041733
[2-(Oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium
CID 169041820
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride
CID 169041862
(1-((Tetrahydro-2H-pyran-4-YL)methyl)-1H-1,2,4-triazol-5-YL)methanamine hydrochloride
CID 169041933
[2-[(4-Methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride
CID 169041954
[2-[(2,2-Dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 172779414
[2-[(4-Methyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 172809299
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)methanamine
CID 62386413

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride?
The IUPAC name of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride (CID 169041714) is [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride.
What is the SMILES notation for [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride?
The canonical SMILES for [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride is CC1(C)CC(Cn2ncnc2C[NH3+])CCO1.[Cl-].
What is the InChIKey of [2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride?
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]methylazanium chloride?
[2-[(2,2-dimethyloxan-4-yl)methyl]-1,2,4-triazol-3-yl]methylazanium chloride has a molecular weight of 260.77 g/mol, XLogP of -2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]methylazanium chloride is sourced from PubChem (CID 169041714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).