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

C19H18N4O2S — CID 6414523

IUPAC6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1C
InChIInChI=1S/C19H18N4O2S/c1-11-10-12(8-9-15(11)24-2)17-20-14-7-5-4-6-13(14)16-18(25-17)21-19(26-3)23-22-16/h4-10,17,20H,1-3H3
InChIKeyQUKUMJFNORPEEA-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.08
Rot. Bonds3

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

6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414523) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6414523
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1C
InChIInChI=1S/C19H18N4O2S/c1-11-10-12(8-9-15(11)24-2)17-20-14-7-5-4-6-13(14)16-18(25-17)21-19(26-3)23-22-16/h4-10,17,20H,1-3H3
InChIKeyQUKUMJFNORPEEA-UHFFFAOYSA-N
XLogP4.08
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414523) is 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1ccc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc1C.
What is the InChIKey of 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QUKUMJFNORPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-10-12(8-9-15(11)24-2)17-20-14-7-5-4-6-13(14)16-18(25-17)21-19(26-3)23-22-16/h4-10,17,20H,1-3H3.
What are the key properties of 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 366.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-3-methylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).