[1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride

C8H16Cl2N4O — CID 121209115

IUPAC[1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cn(C2CCOCC2)nn1
InChIInChI=1S/C8H14N4O.2ClH/c9-5-7-6-12(11-10-7)8-1-3-13-4-2-8;;/h6,8H,1-5,9H2;2*1H
InChIKeyVTFLDGCMMGTHTO-UHFFFAOYSA-N
MW255.15 g/mol
LogP0.93
Rot. Bonds2

About [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride

[1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride (PubChem CID 121209115) has the molecular formula C8H16Cl2N4O and a molecular weight of 255.15 g/mol. Its IUPAC name is [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride
PubChem CID121209115
Molecular FormulaC8H16Cl2N4O
Molecular Weight255.15 g/mol
Exact Mass254.07
IUPAC Name[1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cn(C2CCOCC2)nn1
InChIInChI=1S/C8H14N4O.2ClH/c9-5-7-6-12(11-10-7)8-1-3-13-4-2-8;;/h6,8H,1-5,9H2;2*1H
InChIKeyVTFLDGCMMGTHTO-UHFFFAOYSA-N
XLogP0.93
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride?
The IUPAC name of [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride (CID 121209115) is [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride is Cl.Cl.NCc1cn(C2CCOCC2)nn1.
What is the InChIKey of [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride?
The InChIKey is VTFLDGCMMGTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O.2ClH/c9-5-7-6-12(11-10-7)8-1-3-13-4-2-8;;/h6,8H,1-5,9H2;2*1H.
What are the key properties of [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride?
[1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride has a molecular weight of 255.15 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-yl)triazol-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 121209115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).