5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine

C8H3F5N4 — CID 43607948

IUPAC5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C8H3F5N4/c9-2-1(7-15-8(14)17-16-7)3(10)5(12)6(13)4(2)11/h(H3,14,15,16,17)
InChIKeyPBEMMWGRISUJEQ-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.75
Rot. Bonds1

About 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine

5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 43607948) has the molecular formula C8H3F5N4 and a molecular weight of 250.13 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID43607948
Molecular FormulaC8H3F5N4
Molecular Weight250.13 g/mol
Exact Mass250.03
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C8H3F5N4/c9-2-1(7-15-8(14)17-16-7)3(10)5(12)6(13)4(2)11/h(H3,14,15,16,17)
InChIKeyPBEMMWGRISUJEQ-UHFFFAOYSA-N
XLogP1.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine (CID 43607948) is 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is PBEMMWGRISUJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N4/c9-2-1(7-15-8(14)17-16-7)3(10)5(12)6(13)4(2)11/h(H3,14,15,16,17).
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine?
5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 250.13 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 43607948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).