6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one

C15H17N5O3S — CID 706790

IUPAC6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O3S/c1-15(2,3)12-13(21)19(14(24-4)18-17-12)16-9-10-5-7-11(8-6-10)20(22)23/h5-9H,1-4H3
InChIKeyDLZHSORVYNBXCC-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.45
Rot. Bonds4

About 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one

6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one (PubChem CID 706790) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
PubChem CID706790
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O3S/c1-15(2,3)12-13(21)19(14(24-4)18-17-12)16-9-10-5-7-11(8-6-10)20(22)23/h5-9H,1-4H3
InChIKeyDLZHSORVYNBXCC-UHFFFAOYSA-N
XLogP2.45
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one (CID 706790) is 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
The InChIKey is DLZHSORVYNBXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-15(2,3)12-13(21)19(14(24-4)18-17-12)16-9-10-5-7-11(8-6-10)20(22)23/h5-9H,1-4H3.
What are the key properties of 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one has a molecular weight of 347.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one is sourced from PubChem (CID 706790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).