6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride

C15H17ClN8O — CID 66803026

IUPAC6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(C3CNC3)n2)n1.Cl
InChIInChI=1S/C15H16N8O.ClH/c1-23(10-5-3-2-4-6-10)15-20-11(19-14(16)21-15)12-18-13(24-22-12)9-7-17-8-9;/h2-6,9,17H,7-8H2,1H3,(H2,16,19,20,21);1H
InChIKeyQJABMIJPPWFACC-UHFFFAOYSA-N
MW360.81 g/mol
LogP1.38
Rot. Bonds4

About 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride

6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 66803026) has the molecular formula C15H17ClN8O and a molecular weight of 360.81 g/mol. Its IUPAC name is 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID66803026
Molecular FormulaC15H17ClN8O
Molecular Weight360.81 g/mol
Exact Mass360.12
IUPAC Name6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(C3CNC3)n2)n1.Cl
InChIInChI=1S/C15H16N8O.ClH/c1-23(10-5-3-2-4-6-10)15-20-11(19-14(16)21-15)12-18-13(24-22-12)9-7-17-8-9;/h2-6,9,17H,7-8H2,1H3,(H2,16,19,20,21);1H
InChIKeyQJABMIJPPWFACC-UHFFFAOYSA-N
XLogP1.38
TPSA118.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 66803026) is 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride is CN(c1ccccc1)c1nc(N)nc(-c2noc(C3CNC3)n2)n1.Cl.
What is the InChIKey of 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is QJABMIJPPWFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O.ClH/c1-23(10-5-3-2-4-6-10)15-20-11(19-14(16)21-15)12-18-13(24-22-12)9-7-17-8-9;/h2-6,9,17H,7-8H2,1H3,(H2,16,19,20,21);1H.
What are the key properties of 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride?
6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 360.81 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 66803026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).