2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide

C21H18N6O3S — CID 136787318

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
SMILESCc1[nH]c2ccccc2c1/C=N\NC(=O)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C21H18N6O3S/c1-12-15(14-9-5-6-10-16(14)23-12)11-22-25-18(28)17(13-7-3-2-4-8-13)31-20-19(29)24-21(30)27-26-20/h2-11,17,23H,1H3,(H,25,28)(H2,24,27,29,30)/b22-11-
InChIKeyOEIDRZPCIFJMPZ-JJFYIABZSA-N
MW434.48 g/mol
LogP2.23
Rot. Bonds6

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide (PubChem CID 136787318) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
PubChem CID136787318
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
SMILESCc1[nH]c2ccccc2c1/C=N\NC(=O)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C21H18N6O3S/c1-12-15(14-9-5-6-10-16(14)23-12)11-22-25-18(28)17(13-7-3-2-4-8-13)31-20-19(29)24-21(30)27-26-20/h2-11,17,23H,1H3,(H,25,28)(H2,24,27,29,30)/b22-11-
InChIKeyOEIDRZPCIFJMPZ-JJFYIABZSA-N
XLogP2.23
TPSA135.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
CID 136787319
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 110511233
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110511230
N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 136787312
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]propanamide
CID 110511004
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-phenylpropanamide
CID 135420145
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 136852027
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
(3R)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127465
ethyl N-[(1S)-3-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 137127339

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide (CID 136787318) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide is Cc1[nH]c2ccccc2c1/C=N\NC(=O)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide?
The InChIKey is OEIDRZPCIFJMPZ-JJFYIABZSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-12-15(14-9-5-6-10-16(14)23-12)11-22-25-18(28)17(13-7-3-2-4-8-13)31-20-19(29)24-21(30)27-26-20/h2-11,17,23H,1H3,(H,25,28)(H2,24,27,29,30)/b22-11-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide has a molecular weight of 434.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 136787318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).