2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

C22H29Cl2N5O4S2 — CID 58607797

IUPAC2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C22H29Cl2N5O4S2/c1-3-6-14(7-4-2)20(30)32-10-12-34-35-13-11-33-22(31)27-21-26-19(25)18(28-29-21)15-8-5-9-16(23)17(15)24/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3,(H3,25,26,27,29,31)
InChIKeyRKFIVFAKXLXMQK-UHFFFAOYSA-N
MW562.55 g/mol
LogP6.12
Rot. Bonds14

About 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (PubChem CID 58607797) has the molecular formula C22H29Cl2N5O4S2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
PubChem CID58607797
Molecular FormulaC22H29Cl2N5O4S2
Molecular Weight562.55 g/mol
Exact Mass561.10
IUPAC Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C22H29Cl2N5O4S2/c1-3-6-14(7-4-2)20(30)32-10-12-34-35-13-11-33-22(31)27-21-26-19(25)18(28-29-21)15-8-5-9-16(23)17(15)24/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3,(H3,25,26,27,29,31)
InChIKeyRKFIVFAKXLXMQK-UHFFFAOYSA-N
XLogP6.12
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate (CID 58607797) is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate.
What is the SMILES notation for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The canonical SMILES for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCCSSCCOC(=O)Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
The InChIKey is RKFIVFAKXLXMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O4S2/c1-3-6-14(7-4-2)20(30)32-10-12-34-35-13-11-33-22(31)27-21-26-19(25)18(28-29-21)15-8-5-9-16(23)17(15)24/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3,(H3,25,26,27,29,31).
What are the key properties of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate?
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate has a molecular weight of 562.55 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate is sourced from PubChem (CID 58607797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).