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

C14H17N5O3S — CID 7424838

IUPAC4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n(N)c1=O
InChIInChI=1S/C14H17N5O3S/c1-14(2,3)11-12(20)18(15)13(17-16-11)23-8-9-4-6-10(7-5-9)19(21)22/h4-7H,8,15H2,1-3H3
InChIKeyHPHONBMGIQRMNE-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.85
Rot. Bonds4

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

4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 7424838) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID7424838
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n(N)c1=O
InChIInChI=1S/C14H17N5O3S/c1-14(2,3)11-12(20)18(15)13(17-16-11)23-8-9-4-6-10(7-5-9)19(21)22/h4-7H,8,15H2,1-3H3
InChIKeyHPHONBMGIQRMNE-UHFFFAOYSA-N
XLogP1.85
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.85
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

6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-2H-1,2,4-triazin-5-one
CID 135422657
3-Methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202454
6-methyl-3-((3-nitrobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 86261587
3-Methyl-7-[(4-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202444
3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 759197
4-Amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
CID 7424840
6-Tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
CID 706790
4-Amino-6-methyl-3-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1,2,4-triazin-5-one
CID 2049760
6-tert-butyl-3-methylsulfanyl-4-[(E)-(2-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one;hydrochloride
CID 16236237
6-tert-butyl-3-(methylsulfanyl)-4-{[(E)-(4-nitrophenyl)methylidene]amino}-1,2,4-triazin-5(4H)-one
CID 6863796
Ethyl 2-[[4-amino-6-(4-nitrophenyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetate
CID 54144598
4-Amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one
CID 54255089

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 7424838) is 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one is CC(C)(C)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n(N)c1=O.
What is the InChIKey of 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is HPHONBMGIQRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-14(2,3)11-12(20)18(15)13(17-16-11)23-8-9-4-6-10(7-5-9)19(21)22/h4-7H,8,15H2,1-3H3.
What are the key properties of 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 335.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7424838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).