3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C13H19N7 — CID 22344680

IUPAC3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2cccc(Nc3n[nH]c(N)n3)c2)CC1
InChIInChI=1S/C13H19N7/c1-19-5-7-20(8-6-19)11-4-2-3-10(9-11)15-13-16-12(14)17-18-13/h2-4,9H,5-8H2,1H3,(H4,14,15,16,17,18)
InChIKeyRGNVQMGVHZTIBN-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.88
Rot. Bonds3

About 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 22344680) has the molecular formula C13H19N7 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID22344680
Molecular FormulaC13H19N7
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2cccc(Nc3n[nH]c(N)n3)c2)CC1
InChIInChI=1S/C13H19N7/c1-19-5-7-20(8-6-19)11-4-2-3-10(9-11)15-13-16-12(14)17-18-13/h2-4,9H,5-8H2,1H3,(H4,14,15,16,17,18)
InChIKeyRGNVQMGVHZTIBN-UHFFFAOYSA-N
XLogP0.88
TPSA86.10 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 ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 22344680) is 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CN1CCN(c2cccc(Nc3n[nH]c(N)n3)c2)CC1.
What is the InChIKey of 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is RGNVQMGVHZTIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7/c1-19-5-7-20(8-6-19)11-4-2-3-10(9-11)15-13-16-12(14)17-18-13/h2-4,9H,5-8H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 273.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 22344680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).