[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone

C25H25ClN6O — CID 46063607

IUPAC[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(c2nc3cc(Cl)ccc3c3nnc(Cc4ccccc4)n23)CC1
InChIInChI=1S/C25H25ClN6O/c26-19-9-10-20-21(16-19)27-25(31-13-11-30(12-14-31)24(33)18-7-4-8-18)32-22(28-29-23(20)32)15-17-5-2-1-3-6-17/h1-3,5-6,9-10,16,18H,4,7-8,11-15H2
InChIKeySTIMOSQXKBEUEY-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.97
Rot. Bonds4

About [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone

[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone (PubChem CID 46063607) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
PubChem CID46063607
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(c2nc3cc(Cl)ccc3c3nnc(Cc4ccccc4)n23)CC1
InChIInChI=1S/C25H25ClN6O/c26-19-9-10-20-21(16-19)27-25(31-13-11-30(12-14-31)24(33)18-7-4-8-18)32-22(28-29-23(20)32)15-17-5-2-1-3-6-17/h1-3,5-6,9-10,16,18H,4,7-8,11-15H2
InChIKeySTIMOSQXKBEUEY-UHFFFAOYSA-N
XLogP3.97
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone 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

3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063214
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 46063971
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 92992899
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 46064592
[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
5-(4-benzylpiperidin-1-yl)-8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063233
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42864767

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone (CID 46063607) is [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCN(c2nc3cc(Cl)ccc3c3nnc(Cc4ccccc4)n23)CC1.
What is the InChIKey of [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone?
The InChIKey is STIMOSQXKBEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-19-9-10-20-21(16-19)27-25(31-13-11-30(12-14-31)24(33)18-7-4-8-18)32-22(28-29-23(20)32)15-17-5-2-1-3-6-17/h1-3,5-6,9-10,16,18H,4,7-8,11-15H2.
What are the key properties of [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone?
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone has a molecular weight of 460.97 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 46063607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).