1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

C26H23FN6OS — CID 46064440

IUPAC1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCC1CN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CCN1C(=O)Cc1cccs1
InChIInChI=1S/C26H23FN6OS/c1-17-16-31(12-13-32(17)23(34)15-18-7-6-14-35-18)26-28-22-11-5-3-9-20(22)25-30-29-24(33(25)26)19-8-2-4-10-21(19)27/h2-11,14,17H,12-13,15-16H2,1H3
InChIKeyJEPSDUJABKREEF-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 46064440) has the molecular formula C26H23FN6OS and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID46064440
Molecular FormulaC26H23FN6OS
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC Name1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCC1CN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CCN1C(=O)Cc1cccs1
InChIInChI=1S/C26H23FN6OS/c1-17-16-31(12-13-32(17)23(34)15-18-7-6-14-35-18)26-28-22-11-5-3-9-20(22)25-30-29-24(33(25)26)19-8-2-4-10-21(19)27/h2-11,14,17H,12-13,15-16H2,1H3
InChIKeyJEPSDUJABKREEF-UHFFFAOYSA-N
XLogP4.42
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

(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-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 92994085
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-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2,6-dimethylmorpholine
CID 42852287
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
(2,6-difluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]methanone
CID 46164497
1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46045173
2-methoxy-1-[(2S)-2-methyl-4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 92993931
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 46063838
1-[(2R)-4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 98429683
2-methoxy-1-[(2S)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]ethanone
CID 92993829
(4-chlorophenyl)-[2-methyl-4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
CID 42864786

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 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) is 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is CC1CN(c2nc3ccccc3c3nnc(-c4ccccc4F)n23)CCN1C(=O)Cc1cccs1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is JEPSDUJABKREEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6OS/c1-17-16-31(12-13-32(17)23(34)15-18-7-6-14-35-18)26-28-22-11-5-3-9-20(22)25-30-29-24(33(25)26)19-8-2-4-10-21(19)27/h2-11,14,17H,12-13,15-16H2,1H3.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 486.58 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 46064440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).