[(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride

C7H14Cl2N4O — CID 138040909

IUPAC[(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CC[C@H](c2ncn[nH]2)O1
InChIInChI=1S/C7H12N4O.2ClH/c8-3-5-1-2-6(12-5)7-9-4-10-11-7;;/h4-6H,1-3,8H2,(H,9,10,11);2*1H/t5-,6+;;/m0../s1
InChIKeyWIOCOOOHXMBQGB-KXSOTYCDSA-N
MW241.12 g/mol
LogP0.83
Rot. Bonds2

About [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride

[(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride (PubChem CID 138040909) has the molecular formula C7H14Cl2N4O and a molecular weight of 241.12 g/mol. Its IUPAC name is [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride
PubChem CID138040909
Molecular FormulaC7H14Cl2N4O
Molecular Weight241.12 g/mol
Exact Mass240.05
IUPAC Name[(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CC[C@H](c2ncn[nH]2)O1
InChIInChI=1S/C7H12N4O.2ClH/c8-3-5-1-2-6(12-5)7-9-4-10-11-7;;/h4-6H,1-3,8H2,(H,9,10,11);2*1H/t5-,6+;;/m0../s1
InChIKeyWIOCOOOHXMBQGB-KXSOTYCDSA-N
XLogP0.83
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride (CID 138040909) is [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride is Cl.Cl.NC[C@@H]1CC[C@H](c2ncn[nH]2)O1.
What is the InChIKey of [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride?
The InChIKey is WIOCOOOHXMBQGB-KXSOTYCDSA-N. The full InChI is InChI=1S/C7H12N4O.2ClH/c8-3-5-1-2-6(12-5)7-9-4-10-11-7;;/h4-6H,1-3,8H2,(H,9,10,11);2*1H/t5-,6+;;/m0../s1.
What are the key properties of [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride?
[(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride has a molecular weight of 241.12 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 138040909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).