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

C14H16Cl2N6O2S2 — CID 54591100

IUPAC2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H16Cl2N6O2S2/c15-9-3-1-2-8(10(9)16)11-12(18)19-13(22-21-11)20-14(23)24-5-7-26-25-6-4-17/h1-3H,4-7,17H2,(H3,18,19,20,22,23)
InChIKeyMBFGSIDVVRVWIR-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.32
Rot. Bonds8

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

2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 54591100) has the molecular formula C14H16Cl2N6O2S2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID54591100
Molecular FormulaC14H16Cl2N6O2S2
Molecular Weight435.36 g/mol
Exact Mass434.02
IUPAC Name2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H16Cl2N6O2S2/c15-9-3-1-2-8(10(9)16)11-12(18)19-13(22-21-11)20-14(23)24-5-7-26-25-6-4-17/h1-3H,4-7,17H2,(H3,18,19,20,22,23)
InChIKeyMBFGSIDVVRVWIR-UHFFFAOYSA-N
XLogP3.32
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 54591100) is 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is NCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is MBFGSIDVVRVWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N6O2S2/c15-9-3-1-2-8(10(9)16)11-12(18)19-13(22-21-11)20-14(23)24-5-7-26-25-6-4-17/h1-3H,4-7,17H2,(H3,18,19,20,22,23).
What are the key properties of 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 435.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 54591100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).