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

C9H17ClN4O — CID 169041933

IUPAC[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1ncnn1CC1CCOCC1
InChIInChI=1S/C9H16N4O.ClH/c10-5-9-11-7-12-13(9)6-8-1-3-14-4-2-8;/h7-8H,1-6,10H2;1H
InChIKeyLWEGHLAWEREACO-UHFFFAOYSA-N
MW232.71 g/mol
LogP0.59
Rot. Bonds3

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

[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 169041933) has the molecular formula C9H17ClN4O and a molecular weight of 232.71 g/mol. Its IUPAC name is [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID169041933
Molecular FormulaC9H17ClN4O
Molecular Weight232.71 g/mol
Exact Mass232.11
IUPAC Name[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.NCc1ncnn1CC1CCOCC1
InChIInChI=1S/C9H16N4O.ClH/c10-5-9-11-7-12-13(9)6-8-1-3-14-4-2-8;/h7-8H,1-6,10H2;1H
InChIKeyLWEGHLAWEREACO-UHFFFAOYSA-N
XLogP0.59
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 169041933) is [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cl.NCc1ncnn1CC1CCOCC1.
What is the InChIKey of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is LWEGHLAWEREACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.ClH/c10-5-9-11-7-12-13(9)6-8-1-3-14-4-2-8;/h7-8H,1-6,10H2;1H.
What are the key properties of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 232.71 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 169041933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).