(2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene

C21H19N3S — CID 155815282

IUPAC(2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene
SMILESC[C@@]12c3ccsc3CCN1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C21H19N3S/c1-21-18-13-15-25-19(18)12-14-23(21)20(16-8-4-2-5-9-16)22-24(21)17-10-6-3-7-11-17/h2-11,13,15H,12,14H2,1H3/t21-/m1/s1
InChIKeyZWFIHHPEMHFTPD-OAQYLSRUSA-N
MW345.47 g/mol
LogP4.66
Rot. Bonds2

About (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene

(2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene (PubChem CID 155815282) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene.

Molecular Properties

Compound Name(2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene
PubChem CID155815282
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name(2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene
SMILESC[C@@]12c3ccsc3CCN1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C21H19N3S/c1-21-18-13-15-25-19(18)12-14-23(21)20(16-8-4-2-5-9-16)22-24(21)17-10-6-3-7-11-17/h2-11,13,15H,12,14H2,1H3/t21-/m1/s1
InChIKeyZWFIHHPEMHFTPD-OAQYLSRUSA-N
XLogP4.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene?
The IUPAC name of (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene (CID 155815282) is (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene.
What is the SMILES notation for (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene?
The canonical SMILES for (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene is C[C@@]12c3ccsc3CCN1C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene?
The InChIKey is ZWFIHHPEMHFTPD-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3S/c1-21-18-13-15-25-19(18)12-14-23(21)20(16-8-4-2-5-9-16)22-24(21)17-10-6-3-7-11-17/h2-11,13,15H,12,14H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene?
(2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene has a molecular weight of 345.47 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3,5-diphenyl-10-thia-3,4,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),4,11-triene is sourced from PubChem (CID 155815282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).