4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one

C3H6N4OS — CID 88749957

IUPAC4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one
SMILESNN1C(=O)C=NNC1S
InChIInChI=1S/C3H6N4OS/c4-7-2(8)1-5-6-3(7)9/h1,3,6,9H,4H2
InChIKeyAKEYRTWWTLSLIA-UHFFFAOYSA-N
MW146.18 g/mol
LogP-1.51
Rot. Bonds

About 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one

4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one (PubChem CID 88749957) has the molecular formula C3H6N4OS and a molecular weight of 146.18 g/mol. Its IUPAC name is 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one
PubChem CID88749957
Molecular FormulaC3H6N4OS
Molecular Weight146.18 g/mol
Exact Mass146.03
IUPAC Name4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one
SMILESNN1C(=O)C=NNC1S
InChIInChI=1S/C3H6N4OS/c4-7-2(8)1-5-6-3(7)9/h1,3,6,9H,4H2
InChIKeyAKEYRTWWTLSLIA-UHFFFAOYSA-N
XLogP-1.51
TPSA70.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.18
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one (CID 88749957) is 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one is NN1C(=O)C=NNC1S.
What is the InChIKey of 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one?
The InChIKey is AKEYRTWWTLSLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4OS/c4-7-2(8)1-5-6-3(7)9/h1,3,6,9H,4H2.
What are the key properties of 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one?
4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one has a molecular weight of 146.18 g/mol, XLogP of -1.51, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-sulfanyl-2,3-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 88749957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).