6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H14N4O2S — CID 3163224

IUPAC6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(C2=Nc3ccccc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C18H14N4O2S/c1-23-12-9-7-11(8-10-12)16-19-14-6-4-3-5-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10H,1-2H3
InChIKeyHZTDZSKFLDPKFA-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.74
Rot. Bonds3

About 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 3163224) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID3163224
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(C2=Nc3ccccc3-c3nnc(SC)nc3O2)cc1
InChIInChI=1S/C18H14N4O2S/c1-23-12-9-7-11(8-10-12)16-19-14-6-4-3-5-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10H,1-2H3
InChIKeyHZTDZSKFLDPKFA-UHFFFAOYSA-N
XLogP3.74
TPSA69.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_67_A(1)', 'substructure': 'N/A'}

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Related Compounds

4-benzhydrylidene-2-(4-methoxyphenyl)-3,1-benzoxazine
CID 102528008
5-(4-methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
CID 73334567
6-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
CID 20549290
1-[(6R)-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402207
3,4-bis(4-methoxyphenyl)-6-methylsulfanylpyridazine
CID 18760018
(2-methoxyphenyl)-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]methanone
CID 7348927
3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene
CID 50916407
3-methylsulfanyl-5,6-bis(4-propan-2-yloxyphenyl)-1,2,4-triazine
CID 20549284
(6R)-6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401369
6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2848726
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 3163224) is 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1ccc(C2=Nc3ccccc3-c3nnc(SC)nc3O2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is HZTDZSKFLDPKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-23-12-9-7-11(8-10-12)16-19-14-6-4-3-5-13(14)15-17(24-16)20-18(25-2)22-21-15/h3-10H,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 350.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 3163224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).