3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C28H25F3N6 — CID 42865043

IUPAC3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESFC(F)(F)c1ccc(CN2CCN(c3nc4ccccc4c4nnc(Cc5ccccc5)n34)CC2)cc1
InChIInChI=1S/C28H25F3N6/c29-28(30,31)22-12-10-21(11-13-22)19-35-14-16-36(17-15-35)27-32-24-9-5-4-8-23(24)26-34-33-25(37(26)27)18-20-6-2-1-3-7-20/h1-13H,14-19H2
InChIKeyGUGHRDTVBBKKTM-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.21
Rot. Bonds5

About 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42865043) has the molecular formula C28H25F3N6 and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID42865043
Molecular FormulaC28H25F3N6
Molecular Weight502.54 g/mol
Exact Mass502.21
IUPAC Name3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESFC(F)(F)c1ccc(CN2CCN(c3nc4ccccc4c4nnc(Cc5ccccc5)n34)CC2)cc1
InChIInChI=1S/C28H25F3N6/c29-28(30,31)22-12-10-21(11-13-22)19-35-14-16-36(17-15-35)27-32-24-9-5-4-8-23(24)26-34-33-25(37(26)27)18-20-6-2-1-3-7-20/h1-13H,14-19H2
InChIKeyGUGHRDTVBBKKTM-UHFFFAOYSA-N
XLogP5.21
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-nitrophenyl)-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865048
3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063214
3-cyclohexyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42852452
1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazine
CID 71944102
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42864767
N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397861
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 46063991
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
3-(furan-2-yl)-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46045350

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 42865043) is 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is FC(F)(F)c1ccc(CN2CCN(c3nc4ccccc4c4nnc(Cc5ccccc5)n34)CC2)cc1.
What is the InChIKey of 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is GUGHRDTVBBKKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6/c29-28(30,31)22-12-10-21(11-13-22)19-35-14-16-36(17-15-35)27-32-24-9-5-4-8-23(24)26-34-33-25(37(26)27)18-20-6-2-1-3-7-20/h1-13H,14-19H2.
What are the key properties of 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 502.54 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42865043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).