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

C10H5F6N3 — CID 53443352

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1-4H,(H,17,18,19)
InChIKeyVREVSIZDNGOZRO-UHFFFAOYSA-N
MW281.16 g/mol
LogP3.51
Rot. Bonds1

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

5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 53443352) has the molecular formula C10H5F6N3 and a molecular weight of 281.16 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole
PubChem CID53443352
Molecular FormulaC10H5F6N3
Molecular Weight281.16 g/mol
Exact Mass281.04
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1-4H,(H,17,18,19)
InChIKeyVREVSIZDNGOZRO-UHFFFAOYSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.51
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?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole (CID 53443352) is 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole is 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?
The InChIKey is VREVSIZDNGOZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N3/c11-9(12,13)6-1-5(8-17-4-18-19-8)2-7(3-6)10(14,15)16/h1-4H,(H,17,18,19).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole?
5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 281.16 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 53443352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).