2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one

C23H16N6O3S — CID 59052586

IUPAC2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)n1-c1ccccc1
InChIInChI=1S/C23H16N6O3S/c30-22-20-11-4-5-12-21(20)24-23(28(22)17-7-2-1-3-8-17)33-15-16-14-27(26-25-16)18-9-6-10-19(13-18)29(31)32/h1-14H,15H2
InChIKeyYCFJARUKDGTNPD-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.17
Rot. Bonds6

About 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one

2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 59052586) has the molecular formula C23H16N6O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID59052586
Molecular FormulaC23H16N6O3S
Molecular Weight456.49 g/mol
Exact Mass456.10
IUPAC Name2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)n1-c1ccccc1
InChIInChI=1S/C23H16N6O3S/c30-22-20-11-4-5-12-21(20)24-23(28(22)17-7-2-1-3-8-17)33-15-16-14-27(26-25-16)18-9-6-10-19(13-18)29(31)32/h1-14H,15H2
InChIKeyYCFJARUKDGTNPD-UHFFFAOYSA-N
XLogP4.17
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 166600575
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457
N-(3,5-dimethylphenyl)-2-[4-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]acetamide
CID 169409752
2-[(4-methyl-2-pyridinyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 14575169
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one (CID 59052586) is 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)n1-c1ccccc1.
What is the InChIKey of 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is YCFJARUKDGTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O3S/c30-22-20-11-4-5-12-21(20)24-23(28(22)17-7-2-1-3-8-17)33-15-16-14-27(26-25-16)18-9-6-10-19(13-18)29(31)32/h1-14H,15H2.
What are the key properties of 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 456.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 59052586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).