N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride

C11H21ClN4OS — CID 154905245

IUPACN-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCNCc1nnc(SCC2CCCCO2)n1C.Cl
InChIInChI=1S/C11H20N4OS.ClH/c1-12-7-10-13-14-11(15(10)2)17-8-9-5-3-4-6-16-9;/h9,12H,3-8H2,1-2H3;1H
InChIKeyQQITXNUMWPMGQT-UHFFFAOYSA-N
MW292.84 g/mol
LogP1.62
Rot. Bonds5

About N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride

N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154905245) has the molecular formula C11H21ClN4OS and a molecular weight of 292.84 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154905245
Molecular FormulaC11H21ClN4OS
Molecular Weight292.84 g/mol
Exact Mass292.11
IUPAC NameN-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCNCc1nnc(SCC2CCCCO2)n1C.Cl
InChIInChI=1S/C11H20N4OS.ClH/c1-12-7-10-13-14-11(15(10)2)17-8-9-5-3-4-6-16-9;/h9,12H,3-8H2,1-2H3;1H
InChIKeyQQITXNUMWPMGQT-UHFFFAOYSA-N
XLogP1.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.84
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379758
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
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
1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154909143
1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 126452824
1-[5-[(5-cyclopropyl-1,2-oxazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905647
1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905848
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 94771400
N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75100610
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154905245) is N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride is CNCc1nnc(SCC2CCCCO2)n1C.Cl.
What is the InChIKey of N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is QQITXNUMWPMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS.ClH/c1-12-7-10-13-14-11(15(10)2)17-8-9-5-3-4-6-16-9;/h9,12H,3-8H2,1-2H3;1H.
What are the key properties of N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride?
N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 292.84 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154905245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).