4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione

C8H13N3O2S2 — CID 81040976

IUPAC4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC1CCCS1(=O)=O
InChIInChI=1S/C8H13N3O2S2/c1-6-9-10-8(14)11(6)5-7-3-2-4-15(7,12)13/h7H,2-5H2,1H3,(H,10,14)
InChIKeyJCFFRMOAZSFBTC-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.83
Rot. Bonds2

About 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 81040976) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID81040976
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC1CCCS1(=O)=O
InChIInChI=1S/C8H13N3O2S2/c1-6-9-10-8(14)11(6)5-7-3-2-4-15(7,12)13/h7H,2-5H2,1H3,(H,10,14)
InChIKeyJCFFRMOAZSFBTC-UHFFFAOYSA-N
XLogP0.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 81040120
4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 81039885
3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione
CID 79363266
1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112601266
4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 106005765
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040121
6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040829
3-[(1,1-dioxothiolan-2-yl)methyl]-2-methylimidazolidin-4-one
CID 83271086
4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 59755600
1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 81040465
3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 62642184

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione (CID 81040976) is 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CC1CCCS1(=O)=O.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JCFFRMOAZSFBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-6-9-10-8(14)11(6)5-7-3-2-4-15(7,12)13/h7H,2-5H2,1H3,(H,10,14).
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 81040976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).