7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C17H18BrFN6 — CID 133345062

IUPAC7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccc(Br)c(F)c3)CC2)n2ncnc2n1
InChIInChI=1S/C17H18BrFN6/c1-12-8-16(25-17(22-12)20-11-21-25)24-6-4-23(5-7-24)10-13-2-3-14(18)15(19)9-13/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyDGVMDBJANRODEM-UHFFFAOYSA-N
MW405.28 g/mol
LogP2.66
Rot. Bonds3

About 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 133345062) has the molecular formula C17H18BrFN6 and a molecular weight of 405.28 g/mol. Its IUPAC name is 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID133345062
Molecular FormulaC17H18BrFN6
Molecular Weight405.28 g/mol
Exact Mass404.08
IUPAC Name7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(Cc3ccc(Br)c(F)c3)CC2)n2ncnc2n1
InChIInChI=1S/C17H18BrFN6/c1-12-8-16(25-17(22-12)20-11-21-25)24-6-4-23(5-7-24)10-13-2-3-14(18)15(19)9-13/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyDGVMDBJANRODEM-UHFFFAOYSA-N
XLogP2.66
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

7-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18133135
3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 43517160
7-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471194
7-(4-cyclopropylidenepiperidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 121184229
7-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18191273
4-[[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 77080576
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46096770
7-[4-[(2,4-difluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163348358
7-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 91956600
7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 6484700
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 36958018
7-(3,3-difluoropyrrolidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 122269226

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 133345062) is 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(Cc3ccc(Br)c(F)c3)CC2)n2ncnc2n1.
What is the InChIKey of 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DGVMDBJANRODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN6/c1-12-8-16(25-17(22-12)20-11-21-25)24-6-4-23(5-7-24)10-13-2-3-14(18)15(19)9-13/h2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 405.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 133345062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).