4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one

C7H8N4OS2 — CID 106382430

IUPAC4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCc1n[nH]c(=S)n1Cc1csc(=O)[nH]1
InChIInChI=1S/C7H8N4OS2/c1-4-9-10-6(13)11(4)2-5-3-14-7(12)8-5/h3H,2H2,1H3,(H,8,12)(H,10,13)
InChIKeyLENABMYYFNNXFT-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.05
Rot. Bonds2

About 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one

4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382430) has the molecular formula C7H8N4OS2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382430
Molecular FormulaC7H8N4OS2
Molecular Weight228.30 g/mol
Exact Mass228.01
IUPAC Name4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCc1n[nH]c(=S)n1Cc1csc(=O)[nH]1
InChIInChI=1S/C7H8N4OS2/c1-4-9-10-6(13)11(4)2-5-3-14-7(12)8-5/h3H,2H2,1H3,(H,8,12)(H,10,13)
InChIKeyLENABMYYFNNXFT-UHFFFAOYSA-N
XLogP1.05
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382427
4-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382429
4-[[3-(hydroxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382431
4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382433
4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382434
4-[(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382435
4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106383570

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (CID 106382430) is 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is Cc1n[nH]c(=S)n1Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LENABMYYFNNXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS2/c1-4-9-10-6(13)11(4)2-5-3-14-7(12)8-5/h3H,2H2,1H3,(H,8,12)(H,10,13).
What are the key properties of 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 228.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).