10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C15H11BrN4OS2 — CID 2895137

IUPAC10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccsc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C15H11BrN4OS2/c1-22-15-18-14-12(19-20-15)10-6-9(16)2-3-11(10)17-13(21-14)8-4-5-23-7-8/h2-7,13,17H,1H3
InChIKeyOAAJBBJWUPOSQA-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.59
Rot. Bonds2

About 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2895137) has the molecular formula C15H11BrN4OS2 and a molecular weight of 407.32 g/mol. Its IUPAC name is 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2895137
Molecular FormulaC15H11BrN4OS2
Molecular Weight407.32 g/mol
Exact Mass405.96
IUPAC Name10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)OC(c1ccsc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C15H11BrN4OS2/c1-22-15-18-14-12(19-20-15)10-6-9(16)2-3-11(10)17-13(21-14)8-4-5-23-7-8/h2-7,13,17H,1H3
InChIKeyOAAJBBJWUPOSQA-UHFFFAOYSA-N
XLogP4.59
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
CID 6406095
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403750
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
5-(10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-methoxyphenol
CID 2895430
(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140938
(6R)-10-bromo-6-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605
4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
CID 6408543
(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408023
(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 40736633
(6S)-10-bromo-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403753
(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6923842
(6S)-10-bromo-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401972

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2895137) is 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)OC(c1ccsc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OAAJBBJWUPOSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4OS2/c1-22-15-18-14-12(19-20-15)10-6-9(16)2-3-11(10)17-13(21-14)8-4-5-23-7-8/h2-7,13,17H,1H3.
What are the key properties of 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 407.32 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2895137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).