2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione

C21H15N5O2S — CID 2876123

IUPAC2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESC=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C21H15N5O2S/c1-2-11-25-16-10-6-5-9-15(16)17-18(25)22-21(24-23-17)29-12-26-19(27)13-7-3-4-8-14(13)20(26)28/h2-10H,1,11-12H2
InChIKeyABYATXRNYMANLA-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.51
Rot. Bonds5

About 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2876123) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID2876123
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESC=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C21H15N5O2S/c1-2-11-25-16-10-6-5-9-15(16)17-18(25)22-21(24-23-17)29-12-26-19(27)13-7-3-4-8-14(13)20(26)28/h2-10H,1,11-12H2
InChIKeyABYATXRNYMANLA-UHFFFAOYSA-N
XLogP3.51
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione 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

(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 2876351
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876179
5-prop-2-enyl-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 2871415
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 17308906
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 5290692
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5286886
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6412118
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3129883
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3142687
N-[3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2-benzoxazol-5-yl]acetamide
CID 118986348
(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728

Frequently Asked Questions

What is the IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione (CID 2876123) is 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione is C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21.
What is the InChIKey of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is ABYATXRNYMANLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-2-11-25-16-10-6-5-9-15(16)17-18(25)22-21(24-23-17)29-12-26-19(27)13-7-3-4-8-14(13)20(26)28/h2-10H,1,11-12H2.
What are the key properties of 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 401.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2876123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).