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

C13H19N7 — CID 13267644

IUPAC3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C13H19N7/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,5-9,14H2,(H3,15,16,17,18)
InChIKeyATHDZKLFQHEOLJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.29
Rot. Bonds3

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

3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267644) has the molecular formula C13H19N7 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267644
Molecular FormulaC13H19N7
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C13H19N7/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,5-9,14H2,(H3,15,16,17,18)
InChIKeyATHDZKLFQHEOLJ-UHFFFAOYSA-N
XLogP0.29
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267644) is 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ATHDZKLFQHEOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7/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,5-9,14H2,(H3,15,16,17,18).
What are the key properties of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 273.34 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).