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

C22H18N6O2S — CID 71539803

IUPAC2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)N3CCOCC3)c2n1
InChIInChI=1S/C22H18N6O2S/c23-13-15-5-1-2-6-16(15)14-31-21-24-20-19(25-26-21)17-7-3-4-8-18(17)28(20)22(29)27-9-11-30-12-10-27/h1-8H,9-12,14H2
InChIKeyOZWSBDDIROSNIJ-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.44
Rot. Bonds3

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

2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539803) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539803
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)N3CCOCC3)c2n1
InChIInChI=1S/C22H18N6O2S/c23-13-15-5-1-2-6-16(15)14-31-21-24-20-19(25-26-21)17-7-3-4-8-18(17)28(20)22(29)27-9-11-30-12-10-27/h1-8H,9-12,14H2
InChIKeyOZWSBDDIROSNIJ-UHFFFAOYSA-N
XLogP3.44
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[2-[(8-Fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
CID 2990846
5-Ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2857275
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
8-Methyl-3-(2-morpholin-4-yl-ethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 6398899
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
5-Benzyl-3-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
CID 71539530
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539803) is 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)N3CCOCC3)c2n1.
What is the InChIKey of 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is OZWSBDDIROSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c23-13-15-5-1-2-6-16(15)14-31-21-24-20-19(25-26-21)17-7-3-4-8-18(17)28(20)22(29)27-9-11-30-12-10-27/h1-8H,9-12,14H2.
What are the key properties of 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 430.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(morpholine-4-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).