2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate

C20H18Cl2N6O4S2 — CID 140500157

IUPAC2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate
SMILES[H]/N=c1\nc(N)n(C(=O)OCCSSCCOC(=O)c2cccnc2)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N6O4S2/c21-14-5-1-4-13(15(14)22)16-17(23)26-19(24)28(27-16)20(30)32-8-10-34-33-9-7-31-18(29)12-3-2-6-25-11-12/h1-6,11H,7-10H2,(H3,23,24,26)
InChIKeyHBKXDAUYZBDALE-UHFFFAOYSA-N
MW541.44 g/mol
LogP3.93
Rot. Bonds9

About 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate

2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate (PubChem CID 140500157) has the molecular formula C20H18Cl2N6O4S2 and a molecular weight of 541.44 g/mol. Its IUPAC name is 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate.

Molecular Properties

Compound Name2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate
PubChem CID140500157
Molecular FormulaC20H18Cl2N6O4S2
Molecular Weight541.44 g/mol
Exact Mass540.02
IUPAC Name2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate
SMILES[H]/N=c1\nc(N)n(C(=O)OCCSSCCOC(=O)c2cccnc2)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N6O4S2/c21-14-5-1-4-13(15(14)22)16-17(23)26-19(24)28(27-16)20(30)32-8-10-34-33-9-7-31-18(29)12-3-2-6-25-11-12/h1-6,11H,7-10H2,(H3,23,24,26)
InChIKeyHBKXDAUYZBDALE-UHFFFAOYSA-N
XLogP3.93
TPSA146.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl 5-amino-6-(2,3-dichlorophenyl)-3-imino-1,2,4-triazine-2-carboxylate
CID 54588644
2-[(2-chlorophenyl)methyl]-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazin-3-amine
CID 173130116
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[amino-[(E)-[1-amino-2-(2,3-dichlorophenyl)-2-iminoethylidene]amino]methylidene]carbamate
CID 143197194
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
CID 99800461
2-[3-(1,3-benzodioxol-5-yl)propyldisulfanyl]ethyl pyridine-3-carboxylate
CID 19001642
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl N-[N'-[2-(2,3-dichlorophenyl)-2-iminoethanimidoyl]carbamimidoyl]carbamate
CID 173476253
(2,6-dichlorophenyl)-pyridin-3-ylmethanone
CID 14249700
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
CID 58607973
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate?
The IUPAC name of 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate (CID 140500157) is 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate.
What is the SMILES notation for 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate?
The canonical SMILES for 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate is [H]/N=c1\nc(N)n(C(=O)OCCSSCCOC(=O)c2cccnc2)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate?
The InChIKey is HBKXDAUYZBDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4S2/c21-14-5-1-4-13(15(14)22)16-17(23)26-19(24)28(27-16)20(30)32-8-10-34-33-9-7-31-18(29)12-3-2-6-25-11-12/h1-6,11H,7-10H2,(H3,23,24,26).
What are the key properties of 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate?
2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate has a molecular weight of 541.44 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridine-3-carbonyloxy)ethyldisulfanyl]ethyl 3-amino-6-(2,3-dichlorophenyl)-5-imino-1,2,4-triazine-2-carboxylate is sourced from PubChem (CID 140500157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).