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

C11H10N4O3S — CID 135422657

IUPAC6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C11H10N4O3S/c1-7-10(16)12-11(14-13-7)19-6-8-2-4-9(5-3-8)15(17)18/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyPJNFTDAPKXTSQV-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.67
Rot. Bonds4

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

6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135422657) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135422657
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C11H10N4O3S/c1-7-10(16)12-11(14-13-7)19-6-8-2-4-9(5-3-8)15(17)18/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyPJNFTDAPKXTSQV-UHFFFAOYSA-N
XLogP1.67
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-4(3H)-pyrimidinone
CID 822155
2-[(4-Nitrobenzyl)thio]-6-oxo-4-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135410602
N-[4-acetyl-5-methyl-5-(4-nitrophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 3745237
(2E)-2-[(2E)-(4-nitrobenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-4-ol
CID 135458975
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
5-methyl-4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402769
3-nitrobenzaldehyde N-(5-methyl-4-oxo-1,3-thiazolan-2-ylidene)hydrazone
CID 135856003
5-Methyl-1,3-thiazolidine-2,4-dione 2-[(1-{4-nitrophenyl}ethylidene)hydrazone]
CID 135401412
3-Methyl-7-[(4-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202444
3-((4-nitrobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 86261584

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135422657) is 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PJNFTDAPKXTSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-10(16)12-11(14-13-7)19-6-8-2-4-9(5-3-8)15(17)18/h2-5H,6H2,1H3,(H,12,14,16).
What are the key properties of 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 278.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135422657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).