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

C17H14N4O3S2 — CID 54768950

IUPAC4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2)nc(SCc2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-6-2-1-3-7-12)20-17(19-15)26-11-13-8-4-5-9-14(13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
InChIKeyVUCFBSJQULOLMA-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.66
Rot. Bonds7

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

4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 54768950) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID54768950
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2)nc(SCc2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-6-2-1-3-7-12)20-17(19-15)26-11-13-8-4-5-9-14(13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
InChIKeyVUCFBSJQULOLMA-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

4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768946
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982
3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493442
4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 155517816
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462072
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
CID 155552722
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 56563656
5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 101395622

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 54768950) is 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is O=c1nc(SCc2ccccc2)nc(SCc2ccccc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is VUCFBSJQULOLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-6-2-1-3-7-12)20-17(19-15)26-11-13-8-4-5-9-14(13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22).
What are the key properties of 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
4-benzylsulfanyl-6-[(2-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 4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 54768950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).