(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H22N4OS — CID 6896741

IUPAC(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](/C=C\c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C22H22N4OS/c1-2-3-15-28-22-24-21-20(25-26-22)17-11-7-8-12-18(17)23-19(27-21)14-13-16-9-5-4-6-10-16/h4-14,19,23H,2-3,15H2,1H3/b14-13-/t19-/m0/s1
InChIKeyZPEFZVFYDZZLQQ-QQBSYFJQSA-N
MW390.51 g/mol
LogP5.27
Rot. Bonds6

About (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6896741) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6896741
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](/C=C\c1ccccc1)Nc1ccccc1-2
InChIInChI=1S/C22H22N4OS/c1-2-3-15-28-22-24-21-20(25-26-22)17-11-7-8-12-18(17)23-19(27-21)14-13-16-9-5-4-6-10-16/h4-14,19,23H,2-3,15H2,1H3/b14-13-/t19-/m0/s1
InChIKeyZPEFZVFYDZZLQQ-QQBSYFJQSA-N
XLogP5.27
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406906
3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415037
3-benzylsulfanyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410276
3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6797318
(6S)-3-butylsulfanyl-6-[(E)-1-phenylprop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405930
3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411347
(6R)-3-butylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408424
(6R)-3-butylsulfanyl-6-(2-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408282
(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408398
(6S)-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408240
(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7046014
(6R)-3-butylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7027116

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6896741) is (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](/C=C\c1ccccc1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZPEFZVFYDZZLQQ-QQBSYFJQSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-2-3-15-28-22-24-21-20(25-26-22)17-11-7-8-12-18(17)23-19(27-21)14-13-16-9-5-4-6-10-16/h4-14,19,23H,2-3,15H2,1H3/b14-13-/t19-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 390.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-[(Z)-2-phenylethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6896741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).