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

C17H14N4O3S2 — CID 54769181

IUPAC6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-5-2-1-3-6-12)20-17(19-15)26-11-13-7-4-8-14(9-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
InChIKeyBNMUSVSWXJTYKH-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.66
Rot. Bonds7

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

6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 54769181) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID54769181
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2cccc([N+](=O)[O-])c2)nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-5-2-1-3-6-12)20-17(19-15)26-11-13-7-4-8-14(9-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
InChIKeyBNMUSVSWXJTYKH-UHFFFAOYSA-N
XLogP3.66
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

CID 135410602
CID 135410602
CID 135402761
CID 135402761
CID 135402769
CID 135402769
CID 7183993
CID 7183993
CID 11995524
CID 11995524
CID 54768950
CID 54768950
CID 54769182
CID 54769182
CID 136310651
CID 136310651
CID 16822733
CID 16822733
CID 203819
CID 203819
CID 135911845
CID 135911845
CID 135911846
CID 135911846

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 54769181) is 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is O=c1nc(SCc2cccc([N+](=O)[O-])c2)nc(SCc2ccccc2)[nH]1.
What is the InChIKey of 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is BNMUSVSWXJTYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-5-2-1-3-6-12)20-17(19-15)26-11-13-7-4-8-14(9-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22).
What are the key properties of 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 386.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-4-[(3-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 54769181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).