[3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone

C23H15N5O3S — CID 71539582

IUPAC[3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C23H15N5O3S/c29-22(15-8-2-1-3-9-15)27-19-13-7-5-11-17(19)20-21(27)24-23(26-25-20)32-14-16-10-4-6-12-18(16)28(30)31/h1-13H,14H2
InChIKeyXRNVPANNLDYYFO-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.87
Rot. Bonds5

About [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone

[3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone (PubChem CID 71539582) has the molecular formula C23H15N5O3S and a molecular weight of 441.47 g/mol. Its IUPAC name is [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone
PubChem CID71539582
Molecular FormulaC23H15N5O3S
Molecular Weight441.47 g/mol
Exact Mass441.09
IUPAC Name[3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C23H15N5O3S/c29-22(15-8-2-1-3-9-15)27-19-13-7-5-11-17(19)20-21(27)24-23(26-25-20)32-14-16-10-4-6-12-18(16)28(30)31/h1-13H,14H2
InChIKeyXRNVPANNLDYYFO-UHFFFAOYSA-N
XLogP4.87
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[(2-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 8916493
2-[[5-[(2-Nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539585
2-[[5-(Cyclohexanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539693
2-[[5-[3-(Trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539694
2-[[5-(4-Fluorobenzoyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539695
2-[[5-(Cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539697
2-[(5-Benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 71539749
2-[[5-(Cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539856
1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 5390521
2-[(5-Prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876123
2-{[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 2876179
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525

Frequently Asked Questions

What is the IUPAC name of [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone?
The IUPAC name of [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone (CID 71539582) is [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone.
What is the SMILES notation for [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone?
The canonical SMILES for [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone is O=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3[N+](=O)[O-])nc21.
What is the InChIKey of [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone?
The InChIKey is XRNVPANNLDYYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O3S/c29-22(15-8-2-1-3-9-15)27-19-13-7-5-11-17(19)20-21(27)24-23(26-25-20)32-14-16-10-4-6-12-18(16)28(30)31/h1-13H,14H2.
What are the key properties of [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone?
[3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone has a molecular weight of 441.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone is sourced from PubChem (CID 71539582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).