6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine

C17H17N3S — CID 10589988

IUPAC6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine
SMILESCSC1=Nc2ccccc2CN2Cc3ccccc3CN12
InChIInChI=1S/C17H17N3S/c1-21-17-18-16-9-5-4-8-15(16)11-19-10-13-6-2-3-7-14(13)12-20(17)19/h2-9H,10-12H2,1H3
InChIKeyIFXXVGNPLJVALE-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.78
Rot. Bonds

About 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine

6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine (PubChem CID 10589988) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine.

Molecular Properties

Compound Name6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine
PubChem CID10589988
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine
SMILESCSC1=Nc2ccccc2CN2Cc3ccccc3CN12
InChIInChI=1S/C17H17N3S/c1-21-17-18-16-9-5-4-8-15(16)11-19-10-13-6-2-3-7-14(13)12-20(17)19/h2-9H,10-12H2,1H3
InChIKeyIFXXVGNPLJVALE-UHFFFAOYSA-N
XLogP3.78
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine?
The IUPAC name of 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine (CID 10589988) is 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine.
What is the SMILES notation for 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine?
The canonical SMILES for 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine is CSC1=Nc2ccccc2CN2Cc3ccccc3CN12.
What is the InChIKey of 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine?
The InChIKey is IFXXVGNPLJVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-21-17-18-16-9-5-4-8-15(16)11-19-10-13-6-2-3-7-14(13)12-20(17)19/h2-9H,10-12H2,1H3.
What are the key properties of 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine?
6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine has a molecular weight of 295.41 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine is sourced from PubChem (CID 10589988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).