[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

C8H15ClN4O — CID 126796183

IUPAC[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C8H14N4O.ClH/c9-5-7-10-8(12-11-7)6-1-3-13-4-2-6;/h6H,1-5,9H2,(H,10,11,12);1H
InChIKeyZGJDOSRYECELKO-UHFFFAOYSA-N
MW218.69 g/mol
LogP0.58
Rot. Bonds2

About [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (PubChem CID 126796183) has the molecular formula C8H15ClN4O and a molecular weight of 218.69 g/mol. Its IUPAC name is [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
PubChem CID126796183
Molecular FormulaC8H15ClN4O
Molecular Weight218.69 g/mol
Exact Mass218.09
IUPAC Name[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C8H14N4O.ClH/c9-5-7-10-8(12-11-7)6-1-3-13-4-2-6;/h6H,1-5,9H2,(H,10,11,12);1H
InChIKeyZGJDOSRYECELKO-UHFFFAOYSA-N
XLogP0.58
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (CID 126796183) is [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is Cl.NCc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
The InChIKey is ZGJDOSRYECELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O.ClH/c9-5-7-10-8(12-11-7)6-1-3-13-4-2-6;/h6H,1-5,9H2,(H,10,11,12);1H.
What are the key properties of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride has a molecular weight of 218.69 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 126796183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).