2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

C24H30Cl2N6O5S2 — CID 88881245

IUPAC2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCOC(=O)NCC2(CC=O)CCCCC2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C24H30Cl2N6O5S2/c25-17-6-4-5-16(18(17)26)19-20(27)29-21(32-31-19)30-23(35)37-12-14-39-38-13-11-36-22(34)28-15-24(9-10-33)7-2-1-3-8-24/h4-6,10H,1-3,7-9,11-15H2,(H,28,34)(H3,27,29,30,32,35)
InChIKeyHDEKYASRKFHLQN-UHFFFAOYSA-N
MW617.58 g/mol
LogP5.62
Rot. Bonds13

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

2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 88881245) has the molecular formula C24H30Cl2N6O5S2 and a molecular weight of 617.58 g/mol. Its IUPAC name is 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID88881245
Molecular FormulaC24H30Cl2N6O5S2
Molecular Weight617.58 g/mol
Exact Mass616.11
IUPAC Name2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCOC(=O)NCC2(CC=O)CCCCC2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C24H30Cl2N6O5S2/c25-17-6-4-5-16(18(17)26)19-20(27)29-21(32-31-19)30-23(35)37-12-14-39-38-13-11-36-22(34)28-15-24(9-10-33)7-2-1-3-8-24/h4-6,10H,1-3,7-9,11-15H2,(H,28,34)(H3,27,29,30,32,35)
InChIKeyHDEKYASRKFHLQN-UHFFFAOYSA-N
XLogP5.62
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]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-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 88881245) is 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is Nc1nc(NC(=O)OCCSSCCOC(=O)NCC2(CC=O)CCCCC2)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is HDEKYASRKFHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O5S2/c25-17-6-4-5-16(18(17)26)19-20(27)29-21(32-31-19)30-23(35)37-12-14-39-38-13-11-36-22(34)28-15-24(9-10-33)7-2-1-3-8-24/h4-6,10H,1-3,7-9,11-15H2,(H,28,34)(H3,27,29,30,32,35).
What are the key properties of 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 617.58 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 88881245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).