2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C22H16ClN3OS — CID 139946230

IUPAC2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccccc3Sc3ccc(Cl)cc3)nc3cccc1c32
InChIInChI=1S/C22H16ClN3OS/c23-14-8-10-15(11-9-14)28-19-7-2-1-4-16(19)21-25-18-6-3-5-17-20(18)26(21)13-12-24-22(17)27/h1-11H,12-13H2,(H,24,27)
InChIKeyIYHCVBURLSWZIG-UHFFFAOYSA-N
MW405.91 g/mol
LogP5.25
Rot. Bonds3

About 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946230) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946230
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccccc3Sc3ccc(Cl)cc3)nc3cccc1c32
InChIInChI=1S/C22H16ClN3OS/c23-14-8-10-15(11-9-14)28-19-7-2-1-4-16(19)21-25-18-6-3-5-17-20(18)26(21)13-12-24-22(17)27/h1-11H,12-13H2,(H,24,27)
InChIKeyIYHCVBURLSWZIG-UHFFFAOYSA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211
2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548573
2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2-(4-tert-butyl-2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946280
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946204
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946251
6-(dimethylamino)-2-fluoro-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzonitrile
CID 70113663
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 139946230) is 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccccc3Sc3ccc(Cl)cc3)nc3cccc1c32.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is IYHCVBURLSWZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-14-8-10-15(11-9-14)28-19-7-2-1-4-16(19)21-25-18-6-3-5-17-20(18)26(21)13-12-24-22(17)27/h1-11H,12-13H2,(H,24,27).
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 405.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylphenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).