2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

C14H14Cl2N6O5S2 — CID 11533120

IUPAC2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCO[N+](=O)[O-])nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H14Cl2N6O5S2/c15-9-3-1-2-8(10(9)16)11-12(17)18-13(21-20-11)19-14(23)26-4-6-28-29-7-5-27-22(24)25/h1-3H,4-7H2,(H3,17,18,19,21,23)
InChIKeyHGKBIVVGWRIKSS-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.57
Rot. Bonds10

About 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 11533120) has the molecular formula C14H14Cl2N6O5S2 and a molecular weight of 481.34 g/mol. Its IUPAC name is 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID11533120
Molecular FormulaC14H14Cl2N6O5S2
Molecular Weight481.34 g/mol
Exact Mass479.98
IUPAC Name2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCO[N+](=O)[O-])nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H14Cl2N6O5S2/c15-9-3-1-2-8(10(9)16)11-12(17)18-13(21-20-11)19-14(23)26-4-6-28-29-7-5-27-22(24)25/h1-3H,4-7H2,(H3,17,18,19,21,23)
InChIKeyHGKBIVVGWRIKSS-UHFFFAOYSA-N
XLogP3.57
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 11533120) is 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is Nc1nc(NC(=O)OCCSSCCO[N+](=O)[O-])nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is HGKBIVVGWRIKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N6O5S2/c15-9-3-1-2-8(10(9)16)11-12(17)18-13(21-20-11)19-14(23)26-4-6-28-29-7-5-27-22(24)25/h1-3H,4-7H2,(H3,17,18,19,21,23).
What are the key properties of 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 481.34 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 11533120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).