[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone

C25H21ClN6O2 — CID 46063716

IUPAC[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5ccco5)n34)CC2)cc1
InChIInChI=1S/C25H21ClN6O2/c1-16-4-6-17(7-5-16)24(33)30-10-12-31(13-11-30)25-27-20-15-18(26)8-9-19(20)22-28-29-23(32(22)25)21-3-2-14-34-21/h2-9,14-15H,10-13H2,1H3
InChIKeyMDOCTSNIMOQHOU-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.46
Rot. Bonds3

About [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 46063716) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID46063716
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5ccco5)n34)CC2)cc1
InChIInChI=1S/C25H21ClN6O2/c1-16-4-6-17(7-5-16)24(33)30-10-12-31(13-11-30)25-27-20-15-18(26)8-9-19(20)22-28-29-23(32(22)25)21-3-2-14-34-21/h2-9,14-15H,10-13H2,1H3
InChIKeyMDOCTSNIMOQHOU-UHFFFAOYSA-N
XLogP4.46
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46164395
8-chloro-3-(furan-2-yl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063247
[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46063636
1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 46063856
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3,4-dichlorophenyl)methanone
CID 46063878
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 46164390
(3-fluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045057
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 46063873
1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46063843
[4-(8-chloro-3-cyclohexyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 46063905
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 42864741

Frequently Asked Questions

What is the IUPAC name of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 46063716) is [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5ccco5)n34)CC2)cc1.
What is the InChIKey of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is MDOCTSNIMOQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-16-4-6-17(7-5-16)24(33)30-10-12-31(13-11-30)25-27-20-15-18(26)8-9-19(20)22-28-29-23(32(22)25)21-3-2-14-34-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 472.94 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46063716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).