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

C9H9FN4 — CID 3735928

IUPAC5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C9H9FN4/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyWKTGLFHOWNWTRI-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.12
Rot. Bonds2

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

5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 3735928) has the molecular formula C9H9FN4 and a molecular weight of 192.20 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID3735928
Molecular FormulaC9H9FN4
Molecular Weight192.20 g/mol
Exact Mass192.08
IUPAC Name5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C9H9FN4/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyWKTGLFHOWNWTRI-UHFFFAOYSA-N
XLogP1.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 3735928) is 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is WKTGLFHOWNWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14).
What are the key properties of 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 192.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3735928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).