8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide

C17H12F3N5OS — CID 154629977

IUPAC8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide
SMILESO=S1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C17H12F3N5OS/c18-17(19,20)16-10(6-22-25-16)15-11-7-27(26)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)
InChIKeyUGLMDRPTTBWXIB-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.32
Rot. Bonds1

About 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide

8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide (PubChem CID 154629977) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide.

Molecular Properties

Compound Name8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide
PubChem CID154629977
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide
SMILESO=S1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C17H12F3N5OS/c18-17(19,20)16-10(6-22-25-16)15-11-7-27(26)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)
InChIKeyUGLMDRPTTBWXIB-UHFFFAOYSA-N
XLogP3.32
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide?
The IUPAC name of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide (CID 154629977) is 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide.
What is the SMILES notation for 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide?
The canonical SMILES for 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide is O=S1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1.
What is the InChIKey of 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide?
The InChIKey is UGLMDRPTTBWXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c18-17(19,20)16-10(6-22-25-16)15-11-7-27(26)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]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide?
8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide has a molecular weight of 391.38 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5-oxide is sourced from PubChem (CID 154629977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).