1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride

C11H21ClN4O2S2 — CID 154909143

IUPAC1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nnc(SCC2CCCS(=O)(=O)C2)n1C.Cl
InChIInChI=1S/C11H20N4O2S2.ClH/c1-12-6-10-13-14-11(15(10)2)18-7-9-4-3-5-19(16,17)8-9;/h9,12H,3-8H2,1-2H3;1H
InChIKeyRKCAKMSHYOOACK-UHFFFAOYSA-N
MW340.90 g/mol
LogP0.87
Rot. Bonds5

About 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride

1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 154909143) has the molecular formula C11H21ClN4O2S2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID154909143
Molecular FormulaC11H21ClN4O2S2
Molecular Weight340.90 g/mol
Exact Mass340.08
IUPAC Name1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nnc(SCC2CCCS(=O)(=O)C2)n1C.Cl
InChIInChI=1S/C11H20N4O2S2.ClH/c1-12-6-10-13-14-11(15(10)2)18-7-9-4-3-5-19(16,17)8-9;/h9,12H,3-8H2,1-2H3;1H
InChIKeyRKCAKMSHYOOACK-UHFFFAOYSA-N
XLogP0.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride (CID 154909143) is 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1nnc(SCC2CCCS(=O)(=O)C2)n1C.Cl.
What is the InChIKey of 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is RKCAKMSHYOOACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S2.ClH/c1-12-6-10-13-14-11(15(10)2)18-7-9-4-3-5-19(16,17)8-9;/h9,12H,3-8H2,1-2H3;1H.
What are the key properties of 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,1-dioxothian-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 154909143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).