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

C11H11N5O3S — CID 2049760

IUPAC4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n(N)c1=O
InChIInChI=1S/C11H11N5O3S/c1-7-10(17)15(12)11(14-13-7)20-6-8-2-4-9(5-3-8)16(18)19/h2-5H,6,12H2,1H3
InChIKeySVWFOZWCJHAJCK-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.86
Rot. Bonds4

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

4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 2049760) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID2049760
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n(N)c1=O
InChIInChI=1S/C11H11N5O3S/c1-7-10(17)15(12)11(14-13-7)20-6-8-2-4-9(5-3-8)16(18)19/h2-5H,6,12H2,1H3
InChIKeySVWFOZWCJHAJCK-UHFFFAOYSA-N
XLogP0.86
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine
CID 1422872
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine
CID 78371565
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
5,9-dimethyl-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 21000072
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36983442

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 2049760) is 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)n(N)c1=O.
What is the InChIKey of 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is SVWFOZWCJHAJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-7-10(17)15(12)11(14-13-7)20-6-8-2-4-9(5-3-8)16(18)19/h2-5H,6,12H2,1H3.
What are the key properties of 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 293.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 2049760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).