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

C6H6N4OS2 — CID 106382427

IUPAC4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2cn[nH]c2=S)cs1
InChIInChI=1S/C6H6N4OS2/c11-6-8-4(2-13-6)1-10-3-7-9-5(10)12/h2-3H,1H2,(H,8,11)(H,9,12)
InChIKeyKTHVCGWGOFLKDX-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.74
Rot. Bonds2

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

4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382427) has the molecular formula C6H6N4OS2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382427
Molecular FormulaC6H6N4OS2
Molecular Weight214.27 g/mol
Exact Mass214.00
IUPAC Name4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2cn[nH]c2=S)cs1
InChIInChI=1S/C6H6N4OS2/c11-6-8-4(2-13-6)1-10-3-7-9-5(10)12/h2-3H,1H2,(H,8,11)(H,9,12)
InChIKeyKTHVCGWGOFLKDX-UHFFFAOYSA-N
XLogP0.74
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382423
4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382430
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-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (CID 106382427) is 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(Cn2cn[nH]c2=S)cs1.
What is the InChIKey of 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KTHVCGWGOFLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS2/c11-6-8-4(2-13-6)1-10-3-7-9-5(10)12/h2-3H,1H2,(H,8,11)(H,9,12).
What are the key properties of 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 214.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).