N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

C12H11N5O3S — CID 5347019

IUPACN-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H11N5O3S/c18-9(15-13-6-8-4-2-1-3-5-8)7-21-11-10(19)14-12(20)17-16-11/h1-6H,7H2,(H,15,18)(H2,14,17,19,20)/b13-6+
InChIKeyTUVZFKCFFQRYBB-AWNIVKPZSA-N
MW305.32 g/mol
LogP-0.30
Rot. Bonds5

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

N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 5347019) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID5347019
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC NameN-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1
InChIInChI=1S/C12H11N5O3S/c18-9(15-13-6-8-4-2-1-3-5-8)7-21-11-10(19)14-12(20)17-16-11/h1-6H,7H2,(H,15,18)(H2,14,17,19,20)/b13-6+
InChIKeyTUVZFKCFFQRYBB-AWNIVKPZSA-N
XLogP-0.30
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 5347019) is N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is TUVZFKCFFQRYBB-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N5O3S/c18-9(15-13-6-8-4-2-1-3-5-8)7-21-11-10(19)14-12(20)17-16-11/h1-6H,7H2,(H,15,18)(H2,14,17,19,20)/b13-6+.
What are the key properties of N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 305.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 5347019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).