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

C23H19N5OS — CID 71539697

IUPAC2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1
InChIInChI=1S/C23H19N5OS/c24-13-16-9-3-4-10-17(16)14-30-23-25-21-20(26-27-23)18-11-5-6-12-19(18)28(21)22(29)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,14H2
InChIKeyRGXQTRUQYBCUAT-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.97
Rot. Bonds4

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

2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539697) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539697
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1
InChIInChI=1S/C23H19N5OS/c24-13-16-9-3-4-10-17(16)14-30-23-25-21-20(26-27-23)18-11-5-6-12-19(18)28(21)22(29)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,14H2
InChIKeyRGXQTRUQYBCUAT-UHFFFAOYSA-N
XLogP4.97
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]benzonitrile
CID 6401059
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
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-[(2-Nitrophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539585
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-Benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 71539749
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539697) is 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1.
What is the InChIKey of 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is RGXQTRUQYBCUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c24-13-16-9-3-4-10-17(16)14-30-23-25-21-20(26-27-23)18-11-5-6-12-19(18)28(21)22(29)15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,14H2.
What are the key properties of 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 413.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).