1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

C17H11N5O3S — CID 6402907

IUPAC1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N5O3S/c23-14(10-5-7-11(8-6-10)22(24)25)9-26-17-19-16-15(20-21-17)12-3-1-2-4-13(12)18-16/h1-8H,9H2,(H,18,19,21)
InChIKeyCCJJAPATGWUTGH-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 6402907) has the molecular formula C17H11N5O3S and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID6402907
Molecular FormulaC17H11N5O3S
Molecular Weight365.37 g/mol
Exact Mass365.06
IUPAC Name1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N5O3S/c23-14(10-5-7-11(8-6-10)22(24)25)9-26-17-19-16-15(20-21-17)12-3-1-2-4-13(12)18-16/h1-8H,9H2,(H,18,19,21)
InChIKeyCCJJAPATGWUTGH-UHFFFAOYSA-N
XLogP3.39
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 17308902
3-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)prop-2-enoic acid
CID 6808007
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate
CID 53290930
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]imidazolidin-2-one
CID 6405243
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-cycloheptyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6409102

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 6402907) is 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is CCJJAPATGWUTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S/c23-14(10-5-7-11(8-6-10)22(24)25)9-26-17-19-16-15(20-21-17)12-3-1-2-4-13(12)18-16/h1-8H,9H2,(H,18,19,21).
What are the key properties of 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 365.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 6402907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).