2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

C14H10N4O3S — CID 7256669

IUPAC2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)nc2ccccn12
InChIInChI=1S/C14H10N4O3S/c19-14-16-13(15-12-6-1-2-7-17(12)14)22-9-10-4-3-5-11(8-10)18(20)21/h1-8H,9H2
InChIKeyXCLAEPWVPIKNBO-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7256669) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7256669
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)nc2ccccn12
InChIInChI=1S/C14H10N4O3S/c19-14-16-13(15-12-6-1-2-7-17(12)14)22-9-10-4-3-5-11(8-10)18(20)21/h1-8H,9H2
InChIKeyXCLAEPWVPIKNBO-UHFFFAOYSA-N
XLogP2.29
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259463
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256665
2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 2767301
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
3-(chloromethyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
CID 82029732
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
3-fluoro-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
CID 122403866
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
CID 118715330

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (CID 7256669) is 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is O=c1nc(SCc2cccc([N+](=O)[O-])c2)nc2ccccn12.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is XCLAEPWVPIKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-14-16-13(15-12-6-1-2-7-17(12)14)22-9-10-4-3-5-11(8-10)18(20)21/h1-8H,9H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 314.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).