1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H20ClN5O4S — CID 26366230

IUPAC1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H20ClN5O4S/c1-3-4-11-33-22-24-20-19(25-26-22)15-7-5-6-8-17(15)27(13(2)29)21(32-20)14-9-10-16(23)18(12-14)28(30)31/h5-10,12,21H,3-4,11H2,1-2H3/t21-/m0/s1
InChIKeyWOWIMBVCLQTKSQ-NRFANRHFSA-N
MW485.95 g/mol
LogP5.44
Rot. Bonds6

About 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 26366230) has the molecular formula C22H20ClN5O4S and a molecular weight of 485.95 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID26366230
Molecular FormulaC22H20ClN5O4S
Molecular Weight485.95 g/mol
Exact Mass485.09
IUPAC Name1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H20ClN5O4S/c1-3-4-11-33-22-24-20-19(25-26-22)15-7-5-6-8-17(15)27(13(2)29)21(32-20)14-9-10-16(23)18(12-14)28(30)31/h5-10,12,21H,3-4,11H2,1-2H3/t21-/m0/s1
InChIKeyWOWIMBVCLQTKSQ-NRFANRHFSA-N
XLogP5.44
TPSA111.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 26366230) is 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is WOWIMBVCLQTKSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20ClN5O4S/c1-3-4-11-33-22-24-20-19(25-26-22)15-7-5-6-8-17(15)27(13(2)29)21(32-20)14-9-10-16(23)18(12-14)28(30)31/h5-10,12,21H,3-4,11H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 485.95 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-butylsulfanyl-6-(4-chloro-3-nitrophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 26366230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).