3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one

C18H12N4O3S — CID 7453956

IUPAC3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2nnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O3S/c23-18-15-10-16(13-4-2-1-3-5-13)26-17(15)19-20-21(18)11-12-6-8-14(9-7-12)22(24)25/h1-10H,11H2
InChIKeyQXPQSFDUUDNPFK-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.48
Rot. Bonds4

About 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one

3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one (PubChem CID 7453956) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
PubChem CID7453956
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2nnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O3S/c23-18-15-10-16(13-4-2-1-3-5-13)26-17(15)19-20-21(18)11-12-6-8-14(9-7-12)22(24)25/h1-10H,11H2
InChIKeyQXPQSFDUUDNPFK-UHFFFAOYSA-N
XLogP3.48
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.48
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

2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411098
3-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)propanenitrile
CID 39158934
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 36982119
3-benzyl-6-phenylthieno[3,2-d]triazin-4-one
CID 59595046
N-(2-ethylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetamide
CID 1426270
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864207
3-[(4-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 16577259
1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
CID 71813569
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetamide
CID 28527465
(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 9280950
3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 948701
ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
CID 102502252

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one (CID 7453956) is 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one is O=c1c2cc(-c3ccccc3)sc2nnn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one?
The InChIKey is QXPQSFDUUDNPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/c23-18-15-10-16(13-4-2-1-3-5-13)26-17(15)19-20-21(18)11-12-6-8-14(9-7-12)22(24)25/h1-10H,11H2.
What are the key properties of 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one?
3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one has a molecular weight of 364.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one is sourced from PubChem (CID 7453956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).