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

C6H7N5OS2 — CID 106383570

IUPAC4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESNc1n[nH]c(=S)n1Cc1csc(=O)[nH]1
InChIInChI=1S/C6H7N5OS2/c7-4-9-10-5(13)11(4)1-3-2-14-6(12)8-3/h2H,1H2,(H2,7,9)(H,8,12)(H,10,13)
InChIKeyUVLPILRKNUEXPD-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.32
Rot. Bonds2

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

4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106383570) has the molecular formula C6H7N5OS2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106383570
Molecular FormulaC6H7N5OS2
Molecular Weight229.29 g/mol
Exact Mass229.01
IUPAC Name4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESNc1n[nH]c(=S)n1Cc1csc(=O)[nH]1
InChIInChI=1S/C6H7N5OS2/c7-4-9-10-5(13)11(4)1-3-2-14-6(12)8-3/h2H,1H2,(H2,7,9)(H,8,12)(H,10,13)
InChIKeyUVLPILRKNUEXPD-UHFFFAOYSA-N
XLogP0.32
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.32
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 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (CID 106383570) is 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is Nc1n[nH]c(=S)n1Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is UVLPILRKNUEXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5OS2/c7-4-9-10-5(13)11(4)1-3-2-14-6(12)8-3/h2H,1H2,(H2,7,9)(H,8,12)(H,10,13).
What are the key properties of 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 229.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106383570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).