1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C23H23N5O3S — CID 171934279

IUPAC1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCCCCCn1c2ccc([N+](=O)[O-])cc2c2nnc(SCC(=O)c3ccc(C)cc3)nc21
InChIInChI=1S/C23H23N5O3S/c1-3-4-5-12-27-19-11-10-17(28(30)31)13-18(19)21-22(27)24-23(26-25-21)32-14-20(29)16-8-6-15(2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyQRQYNGABQHZJLM-UHFFFAOYSA-N
MW449.54 g/mol
LogP5.36
Rot. Bonds9

About 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 171934279) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
PubChem CID171934279
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCCCCCn1c2ccc([N+](=O)[O-])cc2c2nnc(SCC(=O)c3ccc(C)cc3)nc21
InChIInChI=1S/C23H23N5O3S/c1-3-4-5-12-27-19-11-10-17(28(30)31)13-18(19)21-22(27)24-23(26-25-21)32-14-20(29)16-8-6-15(2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyQRQYNGABQHZJLM-UHFFFAOYSA-N
XLogP5.36
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 171934279) is 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is CCCCCn1c2ccc([N+](=O)[O-])cc2c2nnc(SCC(=O)c3ccc(C)cc3)nc21.
What is the InChIKey of 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The InChIKey is QRQYNGABQHZJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-4-5-12-27-19-11-10-17(28(30)31)13-18(19)21-22(27)24-23(26-25-21)32-14-20(29)16-8-6-15(2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 449.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(8-nitro-5-pentyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 171934279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).