4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H9N5O3S — CID 91619559

IUPAC4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C10H9N5O3S/c11-14-9(16)8(12-13-10(14)19)5-6-1-3-7(4-2-6)15(17)18/h1-4H,5,11H2,(H,13,19)
InChIKeyNWYLNXPUAVZINO-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.51
Rot. Bonds3

About 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 91619559) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID91619559
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C10H9N5O3S/c11-14-9(16)8(12-13-10(14)19)5-6-1-3-7(4-2-6)15(17)18/h1-4H,5,11H2,(H,13,19)
InChIKeyNWYLNXPUAVZINO-UHFFFAOYSA-N
XLogP0.51
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 91619559) is 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NWYLNXPUAVZINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c11-14-9(16)8(12-13-10(14)19)5-6-1-3-7(4-2-6)15(17)18/h1-4H,5,11H2,(H,13,19).
What are the key properties of 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 279.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 91619559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).