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

C11H20N4O2S2 — CID 126452824

IUPAC1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nnc(SC[C@H]2CCCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H20N4O2S2/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/t9-/m1/s1
InChIKeyCSTAZZZZEMFZDV-SECBINFHSA-N
MW304.44 g/mol
LogP0.45
Rot. Bonds5

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

1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 126452824) has the molecular formula C11H20N4O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID126452824
Molecular FormulaC11H20N4O2S2
Molecular Weight304.44 g/mol
Exact Mass304.10
IUPAC Name1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nnc(SC[C@H]2CCCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H20N4O2S2/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/t9-/m1/s1
InChIKeyCSTAZZZZEMFZDV-SECBINFHSA-N
XLogP0.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379758
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
CID 126449740
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379717
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379716
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718
N-(2-cyanoethyl)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9379742

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 126452824) is 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1nnc(SC[C@H]2CCCS(=O)(=O)C2)n1C.
What is the InChIKey of 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is CSTAZZZZEMFZDV-SECBINFHSA-N. The full InChI is InChI=1S/C11H20N4O2S2/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/t9-/m1/s1.
What are the key properties of 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 304.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3R)-1,1-dioxothian-3-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 126452824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).