2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C19H15ClN4O2S — CID 7987750

IUPAC2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESC=CCSc1nnc2c(n1)O[C@H](c1cccc(O)c1Cl)Nc1ccccc1-2
InChIInChI=1S/C19H15ClN4O2S/c1-2-10-27-19-22-18-16(23-24-19)11-6-3-4-8-13(11)21-17(26-18)12-7-5-9-14(25)15(12)20/h2-9,17,21,25H,1,10H2/t17-/m1/s1
InChIKeyGHBKOQKIOPBJNL-QGZVFWFLSA-N
MW398.88 g/mol
LogP4.68
Rot. Bonds4

About 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 7987750) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

Compound Name2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
PubChem CID7987750
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
SMILESC=CCSc1nnc2c(n1)O[C@H](c1cccc(O)c1Cl)Nc1ccccc1-2
InChIInChI=1S/C19H15ClN4O2S/c1-2-10-27-19-22-18-16(23-24-19)11-6-3-4-8-13(11)21-17(26-18)12-7-5-9-14(25)15(12)20/h2-9,17,21,25H,1,10H2/t17-/m1/s1
InChIKeyGHBKOQKIOPBJNL-QGZVFWFLSA-N
XLogP4.68
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
6-(2,4-dichlorophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410295
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)-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-(2-butoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405872
(6R)-6-(2,4-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407994
2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7744781
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The IUPAC name of 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) is 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.
What is the SMILES notation for 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The canonical SMILES for 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is C=CCSc1nnc2c(n1)O[C@H](c1cccc(O)c1Cl)Nc1ccccc1-2.
What is the InChIKey of 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
The InChIKey is GHBKOQKIOPBJNL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-2-10-27-19-22-18-16(23-24-19)11-6-3-4-8-13(11)21-17(26-18)12-7-5-9-14(25)15(12)20/h2-9,17,21,25H,1,10H2/t17-/m1/s1.
What are the key properties of 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?
2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 398.88 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(6R)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 7987750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).