2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C17H13ClN6OS2 — CID 18808615

IUPAC2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c2ccc(Cl)cc2c2nnc(SCC(=O)Nc3nccs3)nc21
InChIInChI=1S/C17H13ClN6OS2/c1-2-6-24-12-4-3-10(18)8-11(12)14-15(24)21-17(23-22-14)27-9-13(25)20-16-19-5-7-26-16/h2-5,7-8H,1,6,9H2,(H,19,20,25)
InChIKeyXGUVCEDRWPJLOU-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.01
Rot. Bonds6

About 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 18808615) has the molecular formula C17H13ClN6OS2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID18808615
Molecular FormulaC17H13ClN6OS2
Molecular Weight416.92 g/mol
Exact Mass416.03
IUPAC Name2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c2ccc(Cl)cc2c2nnc(SCC(=O)Nc3nccs3)nc21
InChIInChI=1S/C17H13ClN6OS2/c1-2-6-24-12-4-3-10(18)8-11(12)14-15(24)21-17(23-22-14)27-9-13(25)20-16-19-5-7-26-16/h2-5,7-8H,1,6,9H2,(H,19,20,25)
InChIKeyXGUVCEDRWPJLOU-UHFFFAOYSA-N
XLogP4.01
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656a(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide 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-[(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-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 42966334
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-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-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21378578
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6413606
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2922215
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
2-[(5-benzyl-8-bromo-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18808655
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1295414
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21381112

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 18808615) is 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is C=CCn1c2ccc(Cl)cc2c2nnc(SCC(=O)Nc3nccs3)nc21.
What is the InChIKey of 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XGUVCEDRWPJLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6OS2/c1-2-6-24-12-4-3-10(18)8-11(12)14-15(24)21-17(23-22-14)27-9-13(25)20-16-19-5-7-26-16/h2-5,7-8H,1,6,9H2,(H,19,20,25).
What are the key properties of 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 416.92 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18808615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).