6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine

C9H4F5N5 — CID 15388904

IUPAC6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2c(F)c(F)c(F)c(F)c2F)c(N)n1
InChIInChI=1S/C9H4F5N5/c10-2-1(3(11)5(13)6(14)4(2)12)7-8(15)17-9(16)19-18-7/h(H4,15,16,17,19)
InChIKeyQNVYGUQZFFRMAL-UHFFFAOYSA-N
MW277.16 g/mol
LogP1.40
Rot. Bonds1

About 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine

6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 15388904) has the molecular formula C9H4F5N5 and a molecular weight of 277.16 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID15388904
Molecular FormulaC9H4F5N5
Molecular Weight277.16 g/mol
Exact Mass277.04
IUPAC Name6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2c(F)c(F)c(F)c(F)c2F)c(N)n1
InChIInChI=1S/C9H4F5N5/c10-2-1(3(11)5(13)6(14)4(2)12)7-8(15)17-9(16)19-18-7/h(H4,15,16,17,19)
InChIKeyQNVYGUQZFFRMAL-UHFFFAOYSA-N
XLogP1.40
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine (CID 15388904) is 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine is Nc1nnc(-c2c(F)c(F)c(F)c(F)c2F)c(N)n1.
What is the InChIKey of 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QNVYGUQZFFRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N5/c10-2-1(3(11)5(13)6(14)4(2)12)7-8(15)17-9(16)19-18-7/h(H4,15,16,17,19).
What are the key properties of 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine?
6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 277.16 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 15388904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).