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

C20H20N4OS — CID 6408748

IUPAC(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@H](c1ccccc1C)Nc1ccccc1-2
InChIInChI=1S/C20H20N4OS/c1-3-12-26-20-22-19-17(23-24-20)15-10-6-7-11-16(15)21-18(25-19)14-9-5-4-8-13(14)2/h4-11,18,21H,3,12H2,1-2H3/t18-/m1/s1
InChIKeyPTIIUJSFGSQHIR-GOSISDBHSA-N
MW364.47 g/mol
LogP4.85
Rot. Bonds4

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

(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408748) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408748
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@H](c1ccccc1C)Nc1ccccc1-2
InChIInChI=1S/C20H20N4OS/c1-3-12-26-20-22-19-17(23-24-20)15-10-6-7-11-16(15)21-18(25-19)14-9-5-4-8-13(14)2/h4-11,18,21H,3,12H2,1-2H3/t18-/m1/s1
InChIKeyPTIIUJSFGSQHIR-GOSISDBHSA-N
XLogP4.85
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

6-(4-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858962
(6R)-3-butylsulfanyl-6-(2-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408282
(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408398
(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408218
6-(4-methoxy-3-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411477
6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410154
(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26367984
6-(2-chloro-6-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414400
6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858589
6-(4-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859196
(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405971
(6S)-6-[(E)-2-phenylethenyl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406906

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408748) is (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)O[C@H](c1ccccc1C)Nc1ccccc1-2.
What is the InChIKey of (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PTIIUJSFGSQHIR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-3-12-26-20-22-19-17(23-24-20)15-10-6-7-11-16(15)21-18(25-19)14-9-5-4-8-13(14)2/h4-11,18,21H,3,12H2,1-2H3/t18-/m1/s1.
What are the key properties of (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 364.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).