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

C14H12N6O3S — CID 136904646

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N6O3S/c21-11(7-24-13-12(22)17-14(23)20-19-13)18-16-6-8-5-15-10-4-2-1-3-9(8)10/h1-6,15H,7H2,(H,18,21)(H2,17,20,22,23)/b16-6-
InChIKeyDFDZOCAHCWFKFM-SOFYXZRVSA-N
MW344.36 g/mol
LogP0.18
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 136904646) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID136904646
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C14H12N6O3S/c21-11(7-24-13-12(22)17-14(23)20-19-13)18-16-6-8-5-15-10-4-2-1-3-9(8)10/h1-6,15H,7H2,(H,18,21)(H2,17,20,22,23)/b16-6-
InChIKeyDFDZOCAHCWFKFM-SOFYXZRVSA-N
XLogP0.18
TPSA135.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.18
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-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 110338201
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
CID 136787319
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135439639
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338639
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide
CID 5347057
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-benzyl-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3422533
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135544922
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135521445

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]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide (CID 136904646) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c[nH]c2ccccc12.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is DFDZOCAHCWFKFM-SOFYXZRVSA-N. The full InChI is InChI=1S/C14H12N6O3S/c21-11(7-24-13-12(22)17-14(23)20-19-13)18-16-6-8-5-15-10-4-2-1-3-9(8)10/h1-6,15H,7H2,(H,18,21)(H2,17,20,22,23)/b16-6-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 344.36 g/mol, XLogP of 0.18, 5 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]acetamide is sourced from PubChem (CID 136904646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).