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

C20H18N4O2S — CID 2895555

IUPAC3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCOc1cccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)c1
InChIInChI=1S/C20H18N4O2S/c1-3-11-25-14-8-6-7-13(12-14)18-21-16-10-5-4-9-15(16)17-19(26-18)22-20(27-2)24-23-17/h3-10,12,18,21H,1,11H2,2H3
InChIKeyKKOJOXQSQGVDJY-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.33
Rot. Bonds5

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

3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895555) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895555
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCOc1cccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)c1
InChIInChI=1S/C20H18N4O2S/c1-3-11-25-14-8-6-7-13(12-14)18-21-16-10-5-4-9-15(16)17-19(26-18)22-20(27-2)24-23-17/h3-10,12,18,21H,1,11H2,2H3
InChIKeyKKOJOXQSQGVDJY-UHFFFAOYSA-N
XLogP4.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6923811
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859
6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858589
(6S)-3-methylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402822
2,6-dibromo-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 2848711
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856252
2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6401810
N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6404762
(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 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895555) is 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCOc1cccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)c1.
What is the InChIKey of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is KKOJOXQSQGVDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-11-25-14-8-6-7-13(12-14)18-21-16-10-5-4-9-15(16)17-19(26-18)22-20(27-2)24-23-17/h3-10,12,18,21H,1,11H2,2H3.
What are the key properties of 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 378.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).