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

C12H13N5O3S — CID 96708249

IUPAC4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccc(C)cc2[N+](=O)[O-])c(=O)n1N
InChIInChI=1S/C12H13N5O3S/c1-7-3-4-8(10(5-7)17(19)20)6-9-11(18)16(13)12(21-2)15-14-9/h3-5H,6,13H2,1-2H3
InChIKeyFWWYJTLGCWTJPE-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.88
Rot. Bonds4

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

4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 96708249) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID96708249
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccc(C)cc2[N+](=O)[O-])c(=O)n1N
InChIInChI=1S/C12H13N5O3S/c1-7-3-4-8(10(5-7)17(19)20)6-9-11(18)16(13)12(21-2)15-14-9/h3-5H,6,13H2,1-2H3
InChIKeyFWWYJTLGCWTJPE-UHFFFAOYSA-N
XLogP0.88
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 96708249) is 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(Cc2ccc(C)cc2[N+](=O)[O-])c(=O)n1N.
What is the InChIKey of 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is FWWYJTLGCWTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-3-4-8(10(5-7)17(19)20)6-9-11(18)16(13)12(21-2)15-14-9/h3-5H,6,13H2,1-2H3.
What are the key properties of 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 307.34 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-methyl-2-nitrophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 96708249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).