[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone

C28H25ClN6O — CID 92994088

IUPAC[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccc(Cl)cc5)n34)C[C@H]2C)cc1
InChIInChI=1S/C28H25ClN6O/c1-18-7-9-21(10-8-18)27(36)34-16-15-33(17-19(34)2)28-30-24-6-4-3-5-23(24)26-32-31-25(35(26)28)20-11-13-22(29)14-12-20/h3-14,19H,15-17H2,1-2H3/t19-/m1/s1
InChIKeyYFUIHPAJLTWRHA-LJQANCHMSA-N
MW497.00 g/mol
LogP5.26
Rot. Bonds3

About [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone

[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 92994088) has the molecular formula C28H25ClN6O and a molecular weight of 497.00 g/mol. Its IUPAC name is [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID92994088
Molecular FormulaC28H25ClN6O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC Name[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccc(Cl)cc5)n34)C[C@H]2C)cc1
InChIInChI=1S/C28H25ClN6O/c1-18-7-9-21(10-8-18)27(36)34-16-15-33(17-19(34)2)28-30-24-6-4-3-5-23(24)26-32-31-25(35(26)28)20-11-13-22(29)14-12-20/h3-14,19H,15-17H2,1-2H3/t19-/m1/s1
InChIKeyYFUIHPAJLTWRHA-LJQANCHMSA-N
XLogP5.26
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 92994085
2-methyl-1-[2-methyl-4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]propan-1-one
CID 46064111
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
(4-fluorophenyl)-[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 92993904
2-methyl-1-[(2R)-2-methyl-4-(3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]propan-1-one
CID 92994057
[(2S)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 98432461
(3-fluorophenyl)-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864912
[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-phenylmethanone
CID 92993815
(3-fluorophenyl)-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 42864898
[(2R)-4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 92993760
[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone (CID 92994088) is [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccc(Cl)cc5)n34)C[C@H]2C)cc1.
What is the InChIKey of [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is YFUIHPAJLTWRHA-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25ClN6O/c1-18-7-9-21(10-8-18)27(36)34-16-15-33(17-19(34)2)28-30-24-6-4-3-5-23(24)26-32-31-25(35(26)28)20-11-13-22(29)14-12-20/h3-14,19H,15-17H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone?
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 497.00 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 92994088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).