carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole

C18H12F3N3O2S — CID 176534536

IUPACcarbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(C=Cc3cn[nH]n3)cc2)cc1.O=C=O
InChIInChI=1S/C17H12F3N3S.CO2/c18-17(19,20)24-16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-21-23-22-15;2-1-3/h1-11H,(H,21,22,23);
InChIKeyCVBOENYMGIGWMK-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.67
Rot. Bonds4

About carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole

carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole (PubChem CID 176534536) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
PubChem CID176534536
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Namecarbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(C=Cc3cn[nH]n3)cc2)cc1.O=C=O
InChIInChI=1S/C17H12F3N3S.CO2/c18-17(19,20)24-16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-21-23-22-15;2-1-3/h1-11H,(H,21,22,23);
InChIKeyCVBOENYMGIGWMK-UHFFFAOYSA-N
XLogP4.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
The IUPAC name of carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole (CID 176534536) is carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole is FC(F)(F)Sc1ccc(-c2ccc(C=Cc3cn[nH]n3)cc2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
The InChIKey is CVBOENYMGIGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S.CO2/c18-17(19,20)24-16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-21-23-22-15;2-1-3/h1-11H,(H,21,22,23);.
What are the key properties of carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole has a molecular weight of 391.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole is sourced from PubChem (CID 176534536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).