6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C6H5N5OS2 — CID 71670291

IUPAC6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNc1nc(-c2n[nH]c(=S)[nH]c2=O)cs1
InChIInChI=1S/C6H5N5OS2/c7-5-8-2(1-14-5)3-4(12)9-6(13)11-10-3/h1H,(H2,7,8)(H2,9,11,12,13)
InChIKeyUDPFBUOIYONUFW-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.53
Rot. Bonds1

About 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 71670291) has the molecular formula C6H5N5OS2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID71670291
Molecular FormulaC6H5N5OS2
Molecular Weight227.27 g/mol
Exact Mass226.99
IUPAC Name6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNc1nc(-c2n[nH]c(=S)[nH]c2=O)cs1
InChIInChI=1S/C6H5N5OS2/c7-5-8-2(1-14-5)3-4(12)9-6(13)11-10-3/h1H,(H2,7,8)(H2,9,11,12,13)
InChIKeyUDPFBUOIYONUFW-UHFFFAOYSA-N
XLogP0.53
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 71670291) is 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nc1nc(-c2n[nH]c(=S)[nH]c2=O)cs1.
What is the InChIKey of 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is UDPFBUOIYONUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5OS2/c7-5-8-2(1-14-5)3-4(12)9-6(13)11-10-3/h1H,(H2,7,8)(H2,9,11,12,13).
What are the key properties of 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 227.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1,3-thiazol-4-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 71670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).