N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride

C10H22ClN5O2S2 — CID 154905718

IUPACN,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride
SMILESCNCc1nnc(SCCCS(=O)(=O)N(C)C)n1C.Cl
InChIInChI=1S/C10H21N5O2S2.ClH/c1-11-8-9-12-13-10(15(9)4)18-6-5-7-19(16,17)14(2)3;/h11H,5-8H2,1-4H3;1H
InChIKeyPPGFVRAASJZROI-UHFFFAOYSA-N
MW343.91 g/mol
LogP0.33
Rot. Bonds8

About N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride

N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride (PubChem CID 154905718) has the molecular formula C10H22ClN5O2S2 and a molecular weight of 343.91 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride
PubChem CID154905718
Molecular FormulaC10H22ClN5O2S2
Molecular Weight343.91 g/mol
Exact Mass343.09
IUPAC NameN,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride
SMILESCNCc1nnc(SCCCS(=O)(=O)N(C)C)n1C.Cl
InChIInChI=1S/C10H21N5O2S2.ClH/c1-11-8-9-12-13-10(15(9)4)18-6-5-7-19(16,17)14(2)3;/h11H,5-8H2,1-4H3;1H
InChIKeyPPGFVRAASJZROI-UHFFFAOYSA-N
XLogP0.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.91
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride with MolForge

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Related Compounds

1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154909143
N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905245
1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905274
1-[5-[(3-ethyl-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905848
1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 126452824
1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905267
1-[5-[(5-cyclopropyl-1,2-oxazol-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905647
3-[4-amino-5-[3-(dimethylsulfamoyl)propylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 56506971
N-cyclopropyl-2-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide;hydrochloride
CID 154906198
1-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154906469
(2R)-N-ethyl-2-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 126426005
2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 8894336

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride (CID 154905718) is N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride is CNCc1nnc(SCCCS(=O)(=O)N(C)C)n1C.Cl.
What is the InChIKey of N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is PPGFVRAASJZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5O2S2.ClH/c1-11-8-9-12-13-10(15(9)4)18-6-5-7-19(16,17)14(2)3;/h11H,5-8H2,1-4H3;1H.
What are the key properties of N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride?
N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 343.91 g/mol, XLogP of 0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 154905718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).