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

C25H21ClN6OS — CID 92994085

IUPAC[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESC[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccc(Cl)cc4)n23)CCN1C(=O)c1cccs1
InChIInChI=1S/C25H21ClN6OS/c1-16-15-30(12-13-31(16)24(33)21-7-4-14-34-21)25-27-20-6-3-2-5-19(20)23-29-28-22(32(23)25)17-8-10-18(26)11-9-17/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyJHMBGYKMAAVAOQ-MRXNPFEDSA-N
MW489.00 g/mol
LogP5.01
Rot. Bonds3

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

[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 92994085) has the molecular formula C25H21ClN6OS and a molecular weight of 489.00 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]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID92994085
Molecular FormulaC25H21ClN6OS
Molecular Weight489.00 g/mol
Exact Mass488.12
IUPAC Name[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESC[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccc(Cl)cc4)n23)CCN1C(=O)c1cccs1
InChIInChI=1S/C25H21ClN6OS/c1-16-15-30(12-13-31(16)24(33)21-7-4-14-34-21)25-27-20-6-3-2-5-19(20)23-29-28-22(32(23)25)17-8-10-18(26)11-9-17/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyJHMBGYKMAAVAOQ-MRXNPFEDSA-N
XLogP5.01
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone 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]-(4-methylphenyl)methanone
CID 92994088
[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
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
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
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786
[(2R)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 92993910
1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 46064440
[(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)-4-(8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 92992969
(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
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 46063991

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]-thiophen-2-ylmethanone?
The IUPAC name of [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (CID 92994085) is [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.
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]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccc(Cl)cc4)n23)CCN1C(=O)c1cccs1.
What is the InChIKey of [(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JHMBGYKMAAVAOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21ClN6OS/c1-16-15-30(12-13-31(16)24(33)21-7-4-14-34-21)25-27-20-6-3-2-5-19(20)23-29-28-22(32(23)25)17-8-10-18(26)11-9-17/h2-11,14,16H,12-13,15H2,1H3/t16-/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]-thiophen-2-ylmethanone?
[(2R)-4-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 489.00 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]-thiophen-2-ylmethanone is sourced from PubChem (CID 92994085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).