2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile

C24H16N6O2S — CID 71539585

IUPAC2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C24H16N6O2S/c25-13-16-7-1-2-9-18(16)15-33-24-26-23-22(27-28-24)19-10-4-6-12-21(19)29(23)14-17-8-3-5-11-20(17)30(31)32/h1-12H,14-15H2
InChIKeyXQMKYOVHRBEPTD-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.10
Rot. Bonds6

About 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile

2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539585) has the molecular formula C24H16N6O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539585
Molecular FormulaC24H16N6O2S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Name2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C24H16N6O2S/c25-13-16-7-1-2-9-18(16)15-33-24-26-23-22(27-28-24)19-10-4-6-12-21(19)29(23)14-17-8-3-5-11-20(17)30(31)32/h1-12H,14-15H2
InChIKeyXQMKYOVHRBEPTD-UHFFFAOYSA-N
XLogP5.10
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539585) is 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1.
What is the InChIKey of 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is XQMKYOVHRBEPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O2S/c25-13-16-7-1-2-9-18(16)15-33-24-26-23-22(27-28-24)19-10-4-6-12-21(19)29(23)14-17-8-3-5-11-20(17)30(31)32/h1-12H,14-15H2.
What are the key properties of 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 452.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).