6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H14Cl2N4OS — CID 6410295

IUPAC6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC(c1ccc(Cl)cc1Cl)Nc1ccccc1-2
InChIInChI=1S/C19H14Cl2N4OS/c1-2-9-27-19-23-18-16(24-25-19)13-5-3-4-6-15(13)22-17(26-18)12-8-7-11(20)10-14(12)21/h2-8,10,17,22H,1,9H2
InChIKeyGGBJHIMAXWKWEE-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.63
Rot. Bonds4

About 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6410295) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6410295
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC(c1ccc(Cl)cc1Cl)Nc1ccccc1-2
InChIInChI=1S/C19H14Cl2N4OS/c1-2-9-27-19-23-18-16(24-25-19)13-5-3-4-6-15(13)22-17(26-18)12-8-7-11(20)10-14(12)21/h2-8,10,17,22H,1,9H2
InChIKeyGGBJHIMAXWKWEE-UHFFFAOYSA-N
XLogP5.63
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7987750
5-chloro-2-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 45037553
5-chloro-2-methoxy-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 26366248
(6R)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407951
6-naphthalen-1-yl-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410249
(6R)-6-(2,4-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407994
(6R)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405857
(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408730
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
(6R)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408704
(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408050
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410278

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6410295) is 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)OC(c1ccc(Cl)cc1Cl)Nc1ccccc1-2.
What is the InChIKey of 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GGBJHIMAXWKWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c1-2-9-27-19-23-18-16(24-25-19)13-5-3-4-6-15(13)22-17(26-18)12-8-7-11(20)10-14(12)21/h2-8,10,17,22H,1,9H2.
What are the key properties of 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 417.32 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6410295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).