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

C24H23N5S — CID 71539804

IUPAC2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CCCCC3)c2n1
InChIInChI=1S/C24H23N5S/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/h4-7,10-13,17H,1-3,8-9,15-16H2
InChIKeyOLBBPEWVZOUMDO-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.72
Rot. Bonds5

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

2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539804) has the molecular formula C24H23N5S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539804
Molecular FormulaC24H23N5S
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CCCCC3)c2n1
InChIInChI=1S/C24H23N5S/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/h4-7,10-13,17H,1-3,8-9,15-16H2
InChIKeyOLBBPEWVZOUMDO-UHFFFAOYSA-N
XLogP5.72
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539804) is 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(CC3CCCCC3)c2n1.
What is the InChIKey of 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is OLBBPEWVZOUMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S/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/h4-7,10-13,17H,1-3,8-9,15-16H2.
What are the key properties of 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 413.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).