1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone

C14H17BrN6O2 — CID 118165760

IUPAC1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H17BrN6O2/c15-10-1-3-11(4-2-10)23-9-12(22)20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-9H2,(H3,16,17,18,19)
InChIKeyRDNDKGXDUZBRES-UHFFFAOYSA-N
MW381.23 g/mol
LogP0.88
Rot. Bonds4

About 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone

1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone (PubChem CID 118165760) has the molecular formula C14H17BrN6O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
PubChem CID118165760
Molecular FormulaC14H17BrN6O2
Molecular Weight381.23 g/mol
Exact Mass380.06
IUPAC Name1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H17BrN6O2/c15-10-1-3-11(4-2-10)23-9-12(22)20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-9H2,(H3,16,17,18,19)
InChIKeyRDNDKGXDUZBRES-UHFFFAOYSA-N
XLogP0.88
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone with MolForge

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Related Compounds

5-{4-[2-(4-Bromophenoxy)ethyl]piperazin-1-Yl}-4h-1,2,4-Triazol-3-Amine
CID 13686033
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 2953838
3-[4-[2-(4-bromophenoxy)ethyl]piperazin-4-ium-1-yl]-1H-1,2,4-triazol-5-amine
CID 72200475
2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 682757
2-(4-bromophenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
CID 718673
2-(3-bromophenoxy)-N-4H-1,2,4-triazol-3-ylacetamide
CID 698938
n-((1h-1,2,4-Triazol-5-yl)methyl)-2-(4-bromophenoxy)acetamide
CID 53530932
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2-fluorophenoxy)propan-1-one
CID 118165277
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(2,3-difluorophenoxy)propan-1-one
CID 118165339
2-(2,4-dibromophenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 1120125
2-(4-bromo-2-fluorophenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
CID 30866723
2-(4-Bromo-2-fluorophenoxy)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 56254541

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone (CID 118165760) is 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
The InChIKey is RDNDKGXDUZBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6O2/c15-10-1-3-11(4-2-10)23-9-12(22)20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-9H2,(H3,16,17,18,19).
What are the key properties of 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone?
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone has a molecular weight of 381.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 118165760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).