2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

C28H25FN6O — CID 46064335

IUPAC2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
SMILESCc1ccccc1-c1nnc2c3ccccc3nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n12
InChIInChI=1S/C28H25FN6O/c1-19-6-2-3-7-22(19)26-31-32-27-23-8-4-5-9-24(23)30-28(35(26)27)34-16-14-33(15-17-34)25(36)18-20-10-12-21(29)13-11-20/h2-13H,14-18H2,1H3
InChIKeyRHXWLWOEWLAYHN-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.28
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (PubChem CID 46064335) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
PubChem CID46064335
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
SMILESCc1ccccc1-c1nnc2c3ccccc3nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n12
InChIInChI=1S/C28H25FN6O/c1-19-6-2-3-7-22(19)26-31-32-27-23-8-4-5-9-24(23)30-28(35(26)27)34-16-14-33(15-17-34)25(36)18-20-10-12-21(29)13-11-20/h2-13H,14-18H2,1H3
InChIKeyRHXWLWOEWLAYHN-UHFFFAOYSA-N
XLogP4.28
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064353
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
3,3-dimethyl-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]butan-1-one
CID 46064032
2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
CID 46064035
(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064385
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 46164579
1-[4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46045173
1-[4-[2-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 24720194
[4-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 46064161
[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 46063841
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (CID 46064335) is 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is Cc1ccccc1-c1nnc2c3ccccc3nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n12.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is RHXWLWOEWLAYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-19-6-2-3-7-22(19)26-31-32-27-23-8-4-5-9-24(23)30-28(35(26)27)34-16-14-33(15-17-34)25(36)18-20-10-12-21(29)13-11-20/h2-13H,14-18H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 480.55 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46064335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).