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

C13H17FN6 — CID 13267630

IUPAC3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C13H17FN6/c14-11-3-1-10(2-4-11)9-19-5-7-20(8-6-19)13-16-12(15)17-18-13/h1-4H,5-9H2,(H3,15,16,17,18)
InChIKeyBGLDXWUPXSZGGS-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.85
Rot. Bonds3

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

3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267630) has the molecular formula C13H17FN6 and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267630
Molecular FormulaC13H17FN6
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C13H17FN6/c14-11-3-1-10(2-4-11)9-19-5-7-20(8-6-19)13-16-12(15)17-18-13/h1-4H,5-9H2,(H3,15,16,17,18)
InChIKeyBGLDXWUPXSZGGS-UHFFFAOYSA-N
XLogP0.85
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165413
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[2-(4-methylphenyl)ethyl]piperidin-4-amine
CID 118165472
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645
5-(4-benzylpiperazino)-1H-1,2,4-triazol-3-ylamine
CID 1485849
5-[4-(Diphenylmethyl)-1-piperazinyl]-1H-1,2,4-triazol-3-amine
CID 1485885
1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-
CID 6491997
3-{4-[(4-Methylphenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267632
3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267633
3-{4-[(2-Fluorophenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267636
3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267638
3-[4-(3-phenylpropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267639
3-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267642

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267630) is 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3ccc(F)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BGLDXWUPXSZGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6/c14-11-3-1-10(2-4-11)9-19-5-7-20(8-6-19)13-16-12(15)17-18-13/h1-4H,5-9H2,(H3,15,16,17,18).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 276.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).