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

C18H14N6O5S — CID 110511230

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
SMILESO=C(N/N=C\c1cccc([N+](=O)[O-])c1)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H14N6O5S/c25-15(21-19-10-11-5-4-8-13(9-11)24(28)29)14(12-6-2-1-3-7-12)30-17-16(26)20-18(27)23-22-17/h1-10,14H,(H,21,25)(H2,20,23,26,27)/b19-10-
InChIKeyHIVOBENGLPVNKS-GRSHGNNSSA-N
MW426.41 g/mol
LogP1.35
Rot. Bonds7

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide (PubChem CID 110511230) has the molecular formula C18H14N6O5S and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
PubChem CID110511230
Molecular FormulaC18H14N6O5S
Molecular Weight426.41 g/mol
Exact Mass426.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
SMILESO=C(N/N=C\c1cccc([N+](=O)[O-])c1)C(Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H14N6O5S/c25-15(21-19-10-11-5-4-8-13(9-11)24(28)29)14(12-6-2-1-3-7-12)30-17-16(26)20-18(27)23-22-17/h1-10,14H,(H,21,25)(H2,20,23,26,27)/b19-10-
InChIKeyHIVOBENGLPVNKS-GRSHGNNSSA-N
XLogP1.35
TPSA163.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 136787312
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenylacetamide
CID 110511233
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-phenylacetamide
CID 136787319
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
(2R)-2-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 7317170
2-methoxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3910742
N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 4653264
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide (CID 110511230) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide is O=C(N/N=C\c1cccc([N+](=O)[O-])c1)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)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide?
The InChIKey is HIVOBENGLPVNKS-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H14N6O5S/c25-15(21-19-10-11-5-4-8-13(9-11)24(28)29)14(12-6-2-1-3-7-12)30-17-16(26)20-18(27)23-22-17/h1-10,14H,(H,21,25)(H2,20,23,26,27)/b19-10-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide has a molecular weight of 426.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 110511230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).