3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine

C13H18N6 — CID 1485849

IUPAC3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C13H18N6/c14-12-15-13(17-16-12)19-8-6-18(7-9-19)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,14,15,16,17)
InChIKeyVWKYWZGILRQBCP-UHFFFAOYSA-N
MW258.33 g/mol
LogP0.71
Rot. Bonds3

About 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine

3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 1485849) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine
PubChem CID1485849
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C13H18N6/c14-12-15-13(17-16-12)19-8-6-18(7-9-19)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,14,15,16,17)
InChIKeyVWKYWZGILRQBCP-UHFFFAOYSA-N
XLogP0.71
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-1,2,4-Triazol-3-amine, 5-(methylthio)-N-(phenylmethyl)-
CID 834424
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-(Diphenylmethyl)-1-piperazinyl]-1H-1,2,4-triazol-3-amine
CID 1485885
5-[4-(2,6-dimethylphenyl)piperazino]-1H-1,2,4-triazol-3-amine
CID 1485884
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-amine
CID 118165625
1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-
CID 6491997
3-{4-[(4-Fluorophenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267630
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine (CID 1485849) is 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is VWKYWZGILRQBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c14-12-15-13(17-16-12)19-8-6-18(7-9-19)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,14,15,16,17).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine?
3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine has a molecular weight of 258.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 1485849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).