(4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone

C21H20N4O3S — CID 11837965

IUPAC(4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
SMILESCCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
InChIInChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3
InChIKeyDHNRRYABRJSZFA-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.06
Rot. Bonds6

About (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone

(4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone (PubChem CID 11837965) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
PubChem CID11837965
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
SMILESCCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
InChIInChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3
InChIKeyDHNRRYABRJSZFA-UHFFFAOYSA-N
XLogP4.06
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-Methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
CID 2906776
{4-[3-(Ethylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetic acid
CID 6413932
[3-(Ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl](4-methoxyphenyl)methanone
CID 2895436
3-Benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895653
1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402220
1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403713
6-(4-Methoxy-3-methylphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414523
4-[3-(Methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepin-6-YL]phenyl propionate
CID 2934355
3-(Allylsulfanyl)-6-[5-(3-nitrophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-D][3,1]benzoxazepine
CID 2895777
7-Acetyl-3-(allylthio)-6-[5-(4-fluorophenyl)-2-furyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 5730120
1-[(6S)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 6402266
1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402800

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone (CID 11837965) is (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone is CCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2.
What is the InChIKey of (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
The InChIKey is DHNRRYABRJSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-12-29-21-23-19-17(24-25-21)15-6-4-5-7-16(15)22-20(28-19)18(26)13-8-10-14(27-2)11-9-13/h4-11,20,22H,3,12H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
(4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone has a molecular weight of 408.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone is sourced from PubChem (CID 11837965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).