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

C24H17N5S — CID 71539529

IUPAC2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C24H17N5S/c25-14-18-10-4-5-11-19(18)16-30-24-26-23-22(27-28-24)20-12-6-7-13-21(20)29(23)15-17-8-2-1-3-9-17/h1-13H,15-16H2
InChIKeyQCMCIGZJKCZNEG-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.19
Rot. Bonds5

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

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 71539529) has the molecular formula C24H17N5S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID71539529
Molecular FormulaC24H17N5S
Molecular Weight407.50 g/mol
Exact Mass407.12
IUPAC Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C24H17N5S/c25-14-18-10-4-5-11-19(18)16-30-24-26-23-22(27-28-24)20-12-6-7-13-21(20)29(23)15-17-8-2-1-3-9-17/h1-13H,15-16H2
InChIKeyQCMCIGZJKCZNEG-UHFFFAOYSA-N
XLogP5.19
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (CID 71539529) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is QCMCIGZJKCZNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5S/c25-14-18-10-4-5-11-19(18)16-30-24-26-23-22(27-28-24)20-12-6-7-13-21(20)29(23)15-17-8-2-1-3-9-17/h1-13H,15-16H2.
What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 407.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).