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

C24H15N5OS — CID 71539749

IUPAC2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1
InChIInChI=1S/C24H15N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h1-13H,15H2
InChIKeyDCJJUWTYVQFMDI-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.83
Rot. Bonds4

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

2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 71539749) has the molecular formula C24H15N5OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID71539749
Molecular FormulaC24H15N5OS
Molecular Weight421.49 g/mol
Exact Mass421.10
IUPAC Name2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1
InChIInChI=1S/C24H15N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h1-13H,15H2
InChIKeyDCJJUWTYVQFMDI-UHFFFAOYSA-N
XLogP4.83
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 40647161
2-[(5-Benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 71539529
[3-[(2-Nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone
CID 71539582
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
Methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate
CID 71539750
Methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate
CID 71539751
2-[(5-Butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 71539800
2-[[5-(Morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539803
2-[[5-(Cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539804

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (CID 71539749) is 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1.
What is the InChIKey of 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is DCJJUWTYVQFMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5OS/c25-14-17-10-4-5-11-18(17)15-31-24-26-22-21(27-28-24)19-12-6-7-13-20(19)29(22)23(30)16-8-2-1-3-9-16/h1-13H,15H2.
What are the key properties of 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 421.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).