2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol

C17H16N4OS — CID 20823993

IUPAC2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol
SMILESCc1cnc2c(NCCO)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C17H16N4OS/c1-11-10-19-16-15(18-7-8-22)20-13-9-14(23-17(13)21(11)16)12-5-3-2-4-6-12/h2-6,9-10,22H,7-8H2,1H3,(H,18,20)
InChIKeyLCYRJHRJWGQPDO-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.32
Rot. Bonds4

About 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol

2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol (PubChem CID 20823993) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol
PubChem CID20823993
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol
SMILESCc1cnc2c(NCCO)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C17H16N4OS/c1-11-10-19-16-15(18-7-8-22)20-13-9-14(23-17(13)21(11)16)12-5-3-2-4-6-12/h2-6,9-10,22H,7-8H2,1H3,(H,18,20)
InChIKeyLCYRJHRJWGQPDO-UHFFFAOYSA-N
XLogP3.32
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol?
The IUPAC name of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol (CID 20823993) is 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol.
What is the SMILES notation for 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol?
The canonical SMILES for 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol is Cc1cnc2c(NCCO)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol?
The InChIKey is LCYRJHRJWGQPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-10-19-16-15(18-7-8-22)20-13-9-14(23-17(13)21(11)16)12-5-3-2-4-6-12/h2-6,9-10,22H,7-8H2,1H3,(H,18,20).
What are the key properties of 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol?
2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol has a molecular weight of 324.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)amino]ethanol is sourced from PubChem (CID 20823993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).