2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione

C15H20N4O2S2 — CID 25328626

IUPAC2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccccc1-n1cnn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C15H20N4O2S2/c1-12-5-3-4-6-14(12)18-10-16-19(15(18)22)11-17(2)13-7-8-23(20,21)9-13/h3-6,10,13H,7-9,11H2,1-2H3/t13-/m1/s1
InChIKeyCVTZJXYPCIRNBQ-CYBMUJFWSA-N
MW352.49 g/mol
LogP1.79
Rot. Bonds4

About 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione

2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 25328626) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID25328626
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccccc1-n1cnn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C15H20N4O2S2/c1-12-5-3-4-6-14(12)18-10-16-19(15(18)22)11-17(2)13-7-8-23(20,21)9-13/h3-6,10,13H,7-9,11H2,1-2H3/t13-/m1/s1
InChIKeyCVTZJXYPCIRNBQ-CYBMUJFWSA-N
XLogP1.79
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17459153
4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 18273459
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
2-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thione
CID 31941989
5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
CID 25355543
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 25490539
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46678003
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184824

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione (CID 25328626) is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione is Cc1ccccc1-n1cnn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S.
What is the InChIKey of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is CVTZJXYPCIRNBQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-12-5-3-4-6-14(12)18-10-16-19(15(18)22)11-17(2)13-7-8-23(20,21)9-13/h3-6,10,13H,7-9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione?
2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 352.49 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 25328626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).