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

C20H16N6O3S — CID 136787319

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
SMILESO=C(N/N=C\c1c[nH]c2ccccc12)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C20H16N6O3S/c27-17(24-22-11-13-10-21-15-9-5-4-8-14(13)15)16(12-6-2-1-3-7-12)30-19-18(28)23-20(29)26-25-19/h1-11,16,21H,(H,24,27)(H2,23,26,28,29)/b22-11-
InChIKeyVDPQGGIJVUWBJP-JJFYIABZSA-N
MW420.45 g/mol
LogP1.92
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide (PubChem CID 136787319) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
PubChem CID136787319
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
SMILESO=C(N/N=C\c1c[nH]c2ccccc12)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C20H16N6O3S/c27-17(24-22-11-13-10-21-15-9-5-4-8-14(13)15)16(12-6-2-1-3-7-12)30-19-18(28)23-20(29)26-25-19/h1-11,16,21H,(H,24,27)(H2,23,26,28,29)/b22-11-
InChIKeyVDPQGGIJVUWBJP-JJFYIABZSA-N
XLogP1.92
TPSA135.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.92
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)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-phenylacetamide
CID 136787318
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 136904646
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 110511233
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-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110511230
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 135814059
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-[(Z)-1H-indol-3-ylmethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136823985
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
1-hydroxy-3-(1H-indol-3-ylmethylideneamino)urea
CID 137212579

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide (CID 136787319) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide is O=C(N/N=C\c1c[nH]c2ccccc12)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)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide?
The InChIKey is VDPQGGIJVUWBJP-JJFYIABZSA-N. The full InChI is InChI=1S/C20H16N6O3S/c27-17(24-22-11-13-10-21-15-9-5-4-8-14(13)15)16(12-6-2-1-3-7-12)30-19-18(28)23-20(29)26-25-19/h1-11,16,21H,(H,24,27)(H2,23,26,28,29)/b22-11-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide has a molecular weight of 420.45 g/mol, XLogP of 1.92, 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)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide is sourced from PubChem (CID 136787319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).