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

C19H16N4O3S — CID 2906776

IUPAC(2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
SMILESCOc1ccccc1C(=O)C1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3
InChIKeySVRHZTFGWDYKCB-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.28
Rot. Bonds4

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

(2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone (PubChem CID 2906776) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
PubChem CID2906776
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone
SMILESCOc1ccccc1C(=O)C1Nc2ccccc2-c2nnc(SC)nc2O1
InChIInChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3
InChIKeySVRHZTFGWDYKCB-UHFFFAOYSA-N
XLogP3.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
The IUPAC name of (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone (CID 2906776) is (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone.
What is the SMILES notation for (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
The canonical SMILES for (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone is COc1ccccc1C(=O)C1Nc2ccccc2-c2nnc(SC)nc2O1.
What is the InChIKey of (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
The InChIKey is SVRHZTFGWDYKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-25-14-10-6-4-8-12(14)16(24)18-20-13-9-5-3-7-11(13)15-17(26-18)21-19(27-2)23-22-15/h3-10,18,20H,1-2H3.
What are the key properties of (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone?
(2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone has a molecular weight of 380.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)methanone is sourced from PubChem (CID 2906776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).