8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide

C17H12F3N5O2S — CID 142445768

IUPAC8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide
SMILESO=S1(=O)CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C17H12F3N5O2S/c18-17(19,20)16-10(6-22-25-16)15-11-7-28(26,27)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25)
InChIKeyCIOXGIGXASEFCC-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.99
Rot. Bonds1

About 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide

8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide (PubChem CID 142445768) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide.

Molecular Properties

Compound Name8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide
PubChem CID142445768
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC Name8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide
SMILESO=S1(=O)CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C17H12F3N5O2S/c18-17(19,20)16-10(6-22-25-16)15-11-7-28(26,27)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25)
InChIKeyCIOXGIGXASEFCC-UHFFFAOYSA-N
XLogP2.99
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide?
The IUPAC name of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide (CID 142445768) is 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide.
What is the SMILES notation for 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide?
The canonical SMILES for 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide is O=S1(=O)CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1.
What is the InChIKey of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide?
The InChIKey is CIOXGIGXASEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c18-17(19,20)16-10(6-22-25-16)15-11-7-28(26,27)4-3-8(11)14-9-5-21-24-12(9)1-2-13(14)23-15/h1-2,5-6H,3-4,7H2,(H,21,24)(H,22,25).
What are the key properties of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide?
8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide has a molecular weight of 407.38 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide is sourced from PubChem (CID 142445768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).