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

C15H22BrN7 — CID 13267641

IUPAC3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1Br
InChIInChI=1S/C15H22BrN7/c1-21(2)13-4-3-11(9-12(13)16)10-22-5-7-23(8-6-22)15-18-14(17)19-20-15/h3-4,9H,5-8,10H2,1-2H3,(H3,17,18,19,20)
InChIKeySENVAEXJOFPRDG-UHFFFAOYSA-N
MW380.29 g/mol
LogP1.54
Rot. Bonds4

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

3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267641) has the molecular formula C15H22BrN7 and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267641
Molecular FormulaC15H22BrN7
Molecular Weight380.29 g/mol
Exact Mass379.11
IUPAC Name3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1Br
InChIInChI=1S/C15H22BrN7/c1-21(2)13-4-3-11(9-12(13)16)10-22-5-7-23(8-6-22)15-18-14(17)19-20-15/h3-4,9H,5-8,10H2,1-2H3,(H3,17,18,19,20)
InChIKeySENVAEXJOFPRDG-UHFFFAOYSA-N
XLogP1.54
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267641) is 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is CN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1Br.
What is the InChIKey of 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is SENVAEXJOFPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN7/c1-21(2)13-4-3-11(9-12(13)16)10-22-5-7-23(8-6-22)15-18-14(17)19-20-15/h3-4,9H,5-8,10H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 380.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-bromo-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).