5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid

C18H16F3N3O4S — CID 162664379

IUPAC5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-21-10-4-2-9(3-5-10)14-18-15(20)13-11-6-7-17-8-12(11)22-16(13)19-14;3-2(4,5)1(6)7/h2-5,17H,6-8H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyCZFJMZTZNYYPLN-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.94
Rot. Bonds2

About 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid

5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162664379) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
PubChem CID162664379
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N3O2S.C2HF3O2/c1-21-10-4-2-9(3-5-10)14-18-15(20)13-11-6-7-17-8-12(11)22-16(13)19-14;3-2(4,5)1(6)7/h2-5,17H,6-8H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyCZFJMZTZNYYPLN-UHFFFAOYSA-N
XLogP2.94
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid (CID 162664379) is 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid is COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCNC4)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CZFJMZTZNYYPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S.C2HF3O2/c1-21-10-4-2-9(3-5-10)14-18-15(20)13-11-6-7-17-8-12(11)22-16(13)19-14;3-2(4,5)1(6)7/h2-5,17H,6-8H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid?
5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).