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

C14H9ClN4O3S — CID 7259463

IUPAC7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cn12
InChIInChI=1S/C14H9ClN4O3S/c15-10-4-5-12-16-13(17-14(20)18(12)7-10)23-8-9-2-1-3-11(6-9)19(21)22/h1-7H,8H2
InChIKeyBKQHCLFKUMDVOG-UHFFFAOYSA-N
MW348.77 g/mol
LogP2.94
Rot. Bonds4

About 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259463) has the molecular formula C14H9ClN4O3S and a molecular weight of 348.77 g/mol. Its IUPAC name is 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259463
Molecular FormulaC14H9ClN4O3S
Molecular Weight348.77 g/mol
Exact Mass348.01
IUPAC Name7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cn12
InChIInChI=1S/C14H9ClN4O3S/c15-10-4-5-12-16-13(17-14(20)18(12)7-10)23-8-9-2-1-3-11(6-9)19(21)22/h1-7H,8H2
InChIKeyBKQHCLFKUMDVOG-UHFFFAOYSA-N
XLogP2.94
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.94
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'}

Analyze 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256669
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 51224595
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4139205
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (CID 7259463) is 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is O=c1nc(SCc2cccc([N+](=O)[O-])c2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is BKQHCLFKUMDVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3S/c15-10-4-5-12-16-13(17-14(20)18(12)7-10)23-8-9-2-1-3-11(6-9)19(21)22/h1-7H,8H2.
What are the key properties of 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 348.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).