5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine

C12H9FN6 — CID 10422526

IUPAC5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine
SMILESNc1ncncc1-c1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C12H9FN6/c13-9-4-2-1-3-7(9)11-17-12(19-18-11)8-5-15-6-16-10(8)14/h1-6H,(H2,14,15,16)(H,17,18,19)
InChIKeyBMFVNHADSJHYDE-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.65
Rot. Bonds2

About 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine

5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine (PubChem CID 10422526) has the molecular formula C12H9FN6 and a molecular weight of 256.24 g/mol. Its IUPAC name is 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine
PubChem CID10422526
Molecular FormulaC12H9FN6
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine
SMILESNc1ncncc1-c1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C12H9FN6/c13-9-4-2-1-3-7(9)11-17-12(19-18-11)8-5-15-6-16-10(8)14/h1-6H,(H2,14,15,16)(H,17,18,19)
InChIKeyBMFVNHADSJHYDE-UHFFFAOYSA-N
XLogP1.65
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine (CID 10422526) is 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine is Nc1ncncc1-c1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine?
The InChIKey is BMFVNHADSJHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6/c13-9-4-2-1-3-7(9)11-17-12(19-18-11)8-5-15-6-16-10(8)14/h1-6H,(H2,14,15,16)(H,17,18,19).
What are the key properties of 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine?
5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine has a molecular weight of 256.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 10422526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).