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

C14H15Cl2N5O3S2 — CID 11597272

IUPAC2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCO)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2N5O3S2/c15-9-3-1-2-8(10(9)16)11-12(17)18-13(21-20-11)19-14(23)24-5-7-26-25-6-4-22/h1-3,22H,4-7H2,(H3,17,18,19,21,23)
InChIKeyBIJYSOXKAKDJIO-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.35
Rot. Bonds8

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

2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 11597272) has the molecular formula C14H15Cl2N5O3S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID11597272
Molecular FormulaC14H15Cl2N5O3S2
Molecular Weight436.35 g/mol
Exact Mass435.00
IUPAC Name2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCO)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2N5O3S2/c15-9-3-1-2-8(10(9)16)11-12(17)18-13(21-20-11)19-14(23)24-5-7-26-25-6-4-22/h1-3,22H,4-7H2,(H3,17,18,19,21,23)
InChIKeyBIJYSOXKAKDJIO-UHFFFAOYSA-N
XLogP3.35
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-(2-hydroxyethyldisulfanyl)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-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 11597272) is 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is Nc1nc(NC(=O)OCCSSCCO)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is BIJYSOXKAKDJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O3S2/c15-9-3-1-2-8(10(9)16)11-12(17)18-13(21-20-11)19-14(23)24-5-7-26-25-6-4-22/h1-3,22H,4-7H2,(H3,17,18,19,21,23).
What are the key properties of 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 436.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 11597272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).