4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C5H8N4OS — CID 21422676

IUPAC4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCc1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C5H8N4OS/c1-2-3-4(10)9(6)5(11)8-7-3/h2,6H2,1H3,(H,8,11)
InChIKeyCCCPKZJRHCUMGW-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.42
Rot. Bonds1

About 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 21422676) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID21422676
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCc1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C5H8N4OS/c1-2-3-4(10)9(6)5(11)8-7-3/h2,6H2,1H3,(H,8,11)
InChIKeyCCCPKZJRHCUMGW-UHFFFAOYSA-N
XLogP-0.42
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 21422676) is 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCc1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is CCCPKZJRHCUMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c1-2-3-4(10)9(6)5(11)8-7-3/h2,6H2,1H3,(H,8,11).
What are the key properties of 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 172.21 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 21422676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).