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

C13H18N6O — CID 1485886

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C13H18N6O/c1-20-11-4-2-10(3-5-11)18-6-8-19(9-7-18)13-15-12(14)16-17-13/h2-5H,6-9H2,1H3,(H3,14,15,16,17)
InChIKeyPYDRKVSNVMGTTO-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.72
Rot. Bonds3

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

3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 1485886) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID1485886
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C13H18N6O/c1-20-11-4-2-10(3-5-11)18-6-8-19(9-7-18)13-15-12(14)16-17-13/h2-5H,6-9H2,1H3,(H3,14,15,16,17)
InChIKeyPYDRKVSNVMGTTO-UHFFFAOYSA-N
XLogP0.72
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 1485886) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is COc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PYDRKVSNVMGTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-20-11-4-2-10(3-5-11)18-6-8-19(9-7-18)13-15-12(14)16-17-13/h2-5H,6-9H2,1H3,(H3,14,15,16,17).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 274.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 1485886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).