6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C15H18N4OS — CID 2859551

IUPAC6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2
InChIInChI=1S/C15H18N4OS/c1-4-9-21-14-16-13-12(18-19-14)10-7-5-6-8-11(10)17-15(2,3)20-13/h5-8,17H,4,9H2,1-3H3
InChIKeyAURMSZORSNTLKN-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.58
Rot. Bonds3

About 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2859551) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID2859551
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2
InChIInChI=1S/C15H18N4OS/c1-4-9-21-14-16-13-12(18-19-14)10-7-5-6-8-11(10)17-15(2,3)20-13/h5-8,17H,4,9H2,1-3H3
InChIKeyAURMSZORSNTLKN-UHFFFAOYSA-N
XLogP3.58
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2859551) is 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2.
What is the InChIKey of 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is AURMSZORSNTLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-4-9-21-14-16-13-12(18-19-14)10-7-5-6-8-11(10)17-15(2,3)20-13/h5-8,17H,4,9H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 302.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propylsulfanyl-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2859551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).