1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione

C22H16BrN5O2S — CID 123197445

IUPAC1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3c(Br)cccc3n(C(=O)CCC(C)=O)c2n1
InChIInChI=1S/C22H16BrN5O2S/c1-13(29)10-11-18(30)28-17-9-5-7-15(23)19(17)20-21(28)25-22(27-26-20)31-12-14-6-3-4-8-16(14)24-2/h3-9H,10-12H2,1H3
InChIKeyOBIKNYKHBIOEEW-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.59
Rot. Bonds6

About 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione

1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione (PubChem CID 123197445) has the molecular formula C22H16BrN5O2S and a molecular weight of 494.37 g/mol. Its IUPAC name is 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione
PubChem CID123197445
Molecular FormulaC22H16BrN5O2S
Molecular Weight494.37 g/mol
Exact Mass493.02
IUPAC Name1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione
SMILES[C-]#[N+]c1ccccc1CSc1nnc2c3c(Br)cccc3n(C(=O)CCC(C)=O)c2n1
InChIInChI=1S/C22H16BrN5O2S/c1-13(29)10-11-18(30)28-17-9-5-7-15(23)19(17)20-21(28)25-22(27-26-20)31-12-14-6-3-4-8-16(14)24-2/h3-9H,10-12H2,1H3
InChIKeyOBIKNYKHBIOEEW-UHFFFAOYSA-N
XLogP5.59
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione?
The IUPAC name of 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione (CID 123197445) is 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione?
The canonical SMILES for 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione is [C-]#[N+]c1ccccc1CSc1nnc2c3c(Br)cccc3n(C(=O)CCC(C)=O)c2n1.
What is the InChIKey of 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione?
The InChIKey is OBIKNYKHBIOEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O2S/c1-13(29)10-11-18(30)28-17-9-5-7-15(23)19(17)20-21(28)25-22(27-26-20)31-12-14-6-3-4-8-16(14)24-2/h3-9H,10-12H2,1H3.
What are the key properties of 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione?
1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione has a molecular weight of 494.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-bromo-3-[(2-isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]pentane-1,4-dione is sourced from PubChem (CID 123197445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).