5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane

C12H11F6N3 — CID 142400279

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane
SMILESCC.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3.C2H6/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-2/h1-4H,(H,17,18,19);1-2H3
InChIKeyAPCHASNGMOPCIU-UHFFFAOYSA-N
MW311.23 g/mol
LogP4.54
Rot. Bonds1

About 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane

5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane (PubChem CID 142400279) has the molecular formula C12H11F6N3 and a molecular weight of 311.23 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane
PubChem CID142400279
Molecular FormulaC12H11F6N3
Molecular Weight311.23 g/mol
Exact Mass311.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane
SMILESCC.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3.C2H6/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-2/h1-4H,(H,17,18,19);1-2H3
InChIKeyAPCHASNGMOPCIU-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane (CID 142400279) is 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane is CC.FC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane?
The InChIKey is APCHASNGMOPCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N3.C2H6/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16;1-2/h1-4H,(H,17,18,19);1-2H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane?
5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane has a molecular weight of 311.23 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole;ethane is sourced from PubChem (CID 142400279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).