methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate

C23H19N5O3S — CID 71539751

IUPACmethyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C23H19N5O3S/c1-31-20(30)12-6-11-19(29)28-18-10-5-4-9-17(18)21-22(28)25-23(27-26-21)32-14-16-8-3-2-7-15(16)13-24/h2-5,7-10H,6,11-12,14H2,1H3
InChIKeySUDJHIINMKXUJU-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.13
Rot. Bonds7

About methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate

methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate (PubChem CID 71539751) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate
PubChem CID71539751
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Namemethyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C23H19N5O3S/c1-31-20(30)12-6-11-19(29)28-18-10-5-4-9-17(18)21-22(28)25-23(27-26-21)32-14-16-8-3-2-7-15(16)13-24/h2-5,7-10H,6,11-12,14H2,1H3
InChIKeySUDJHIINMKXUJU-UHFFFAOYSA-N
XLogP4.13
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate with MolForge

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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-(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
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
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-(Cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539856
3-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]dihydrofuran-2(3H)-one
CID 6400964
ethyl [(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetate
CID 3244188

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate (CID 71539751) is methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate is COC(=O)CCCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21.
What is the InChIKey of methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate?
The InChIKey is SUDJHIINMKXUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-31-20(30)12-6-11-19(29)28-18-10-5-4-9-17(18)21-22(28)25-23(27-26-21)32-14-16-8-3-2-7-15(16)13-24/h2-5,7-10H,6,11-12,14H2,1H3.
What are the key properties of methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate?
methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate has a molecular weight of 445.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-5-oxopentanoate is sourced from PubChem (CID 71539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).