N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

C12H19ClN6O2S — CID 154904100

IUPACN-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCNCc1nnc(SCc2noc(C3CCCO3)n2)n1C.Cl
InChIInChI=1S/C12H18N6O2S.ClH/c1-13-6-10-15-16-12(18(10)2)21-7-9-14-11(20-17-9)8-4-3-5-19-8;/h8,13H,3-7H2,1-2H3;1H
InChIKeyBREYUKPTJSFUMF-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.48
Rot. Bonds6

About N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride

N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154904100) has the molecular formula C12H19ClN6O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154904100
Molecular FormulaC12H19ClN6O2S
Molecular Weight346.84 g/mol
Exact Mass346.10
IUPAC NameN-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCNCc1nnc(SCc2noc(C3CCCO3)n2)n1C.Cl
InChIInChI=1S/C12H18N6O2S.ClH/c1-13-6-10-15-16-12(18(10)2)21-7-9-14-11(20-17-9)8-4-3-5-19-8;/h8,13H,3-7H2,1-2H3;1H
InChIKeyBREYUKPTJSFUMF-UHFFFAOYSA-N
XLogP1.48
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154904100) is N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is CNCc1nnc(SCc2noc(C3CCCO3)n2)n1C.Cl.
What is the InChIKey of N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is BREYUKPTJSFUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S.ClH/c1-13-6-10-15-16-12(18(10)2)21-7-9-14-11(20-17-9)8-4-3-5-19-8;/h8,13H,3-7H2,1-2H3;1H.
What are the key properties of N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride?
N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 346.84 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154904100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).