3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole

C14HF10N3 — CID 158949589

IUPAC3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole
SMILESFc1c(F)c(F)c(-c2n[nH]c(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C14HF10N3/c15-3-1(4(16)8(20)11(23)7(3)19)13-25-14(27-26-13)2-5(17)9(21)12(24)10(22)6(2)18/h(H,25,26,27)
InChIKeyQWGJJZWLSGTECK-UHFFFAOYSA-N
MW401.16 g/mol
LogP4.53
Rot. Bonds2

About 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole

3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole (PubChem CID 158949589) has the molecular formula C14HF10N3 and a molecular weight of 401.16 g/mol. Its IUPAC name is 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole
PubChem CID158949589
Molecular FormulaC14HF10N3
Molecular Weight401.16 g/mol
Exact Mass401.00
IUPAC Name3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole
SMILESFc1c(F)c(F)c(-c2n[nH]c(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C14HF10N3/c15-3-1(4(16)8(20)11(23)7(3)19)13-25-14(27-26-13)2-5(17)9(21)12(24)10(22)6(2)18/h(H,25,26,27)
InChIKeyQWGJJZWLSGTECK-UHFFFAOYSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole (CID 158949589) is 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole is Fc1c(F)c(F)c(-c2n[nH]c(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole?
The InChIKey is QWGJJZWLSGTECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF10N3/c15-3-1(4(16)8(20)11(23)7(3)19)13-25-14(27-26-13)2-5(17)9(21)12(24)10(22)6(2)18/h(H,25,26,27).
What are the key properties of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole?
3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole has a molecular weight of 401.16 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 158949589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).