4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C35H34N6O — CID 12020216

IUPAC4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccccc3)nnc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H34N6O/c42-34-30-19-10-11-20-31(30)41-33(29-17-8-3-9-18-29)36-37-35(41)40(34)22-12-21-38-23-25-39(26-24-38)32(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-11,13-20,32H,12,21-26H2
InChIKeyKYVLLYKSTFSYAP-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.51
Rot. Bonds8

About 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 12020216) has the molecular formula C35H34N6O and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID12020216
Molecular FormulaC35H34N6O
Molecular Weight554.70 g/mol
Exact Mass554.28
IUPAC Name4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccccc3)nnc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H34N6O/c42-34-30-19-10-11-20-31(30)41-33(29-17-8-3-9-18-29)36-37-35(41)40(34)22-12-21-38-23-25-39(26-24-38)32(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-11,13-20,32H,12,21-26H2
InChIKeyKYVLLYKSTFSYAP-UHFFFAOYSA-N
XLogP5.51
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12020214
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
CID 4680797
1-methyl-4-[3-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12020193
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516321
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7125865
4-(2-phenylethyl)-1-thiophen-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18590345
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173140
1-[3-[[1-(4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]-3-[(1R)-1-phenylethyl]urea
CID 168874212

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 12020216) is 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3ccccc3)nnc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KYVLLYKSTFSYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O/c42-34-30-19-10-11-20-31(30)41-33(29-17-8-3-9-18-29)36-37-35(41)40(34)22-12-21-38-23-25-39(26-24-38)32(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-11,13-20,32H,12,21-26H2.
What are the key properties of 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 554.70 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 12020216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).