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

C23H22ClFN6 — CID 22577504

IUPAC7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2nc(Cc3cccc(F)c3)nc2n1
InChIInChI=1S/C23H22ClFN6/c1-16-12-22(30-10-8-29(9-11-30)20-7-3-5-18(24)15-20)31-23(26-16)27-21(28-31)14-17-4-2-6-19(25)13-17/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyVXUOMKGVXRBDHO-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.14
Rot. Bonds4

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

7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 22577504) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID22577504
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2nc(Cc3cccc(F)c3)nc2n1
InChIInChI=1S/C23H22ClFN6/c1-16-12-22(30-10-8-29(9-11-30)20-7-3-5-18(24)15-20)31-23(26-16)27-21(28-31)14-17-4-2-6-19(25)13-17/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyVXUOMKGVXRBDHO-UHFFFAOYSA-N
XLogP4.14
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl]-7-[4-(4-fluorophenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 23608716
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53202333
N-(4-bromophenyl)-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46352593
7-[4-(3-chlorophenyl)piperazin-1-yl]-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 4144309
7-(4-benzylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4911740
2-(4-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 23608478
6-ethyl-2-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46352569
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 112724317
7-[3-(3-fluorophenyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 166434094
7-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 122174844

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 22577504) is 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2nc(Cc3cccc(F)c3)nc2n1.
What is the InChIKey of 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VXUOMKGVXRBDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-16-12-22(30-10-8-29(9-11-30)20-7-3-5-18(24)15-20)31-23(26-16)27-21(28-31)14-17-4-2-6-19(25)13-17/h2-7,12-13,15H,8-11,14H2,1H3.
What are the key properties of 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 436.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 22577504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).