3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

C25H22FN5 — CID 51365925

IUPAC3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCC(C)c1ccc(CNc2nc3c(-c4ccc(F)cc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H22FN5/c1-16(2)18-9-7-17(8-10-18)15-27-24-21-5-3-4-6-22(21)31-25(28-24)23(29-30-31)19-11-13-20(26)14-12-19/h3-14,16H,15H2,1-2H3,(H,27,28)
InChIKeyIELAKHOJUGBRTM-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.82
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 51365925) has the molecular formula C25H22FN5 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID51365925
Molecular FormulaC25H22FN5
Molecular Weight411.48 g/mol
Exact Mass411.19
IUPAC Name3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCC(C)c1ccc(CNc2nc3c(-c4ccc(F)cc4)nnn3c3ccccc23)cc1
InChIInChI=1S/C25H22FN5/c1-16(2)18-9-7-17(8-10-18)15-27-24-21-5-3-4-6-22(21)31-25(28-24)23(29-30-31)19-11-13-20(26)14-12-19/h3-14,16H,15H2,1-2H3,(H,27,28)
InChIKeyIELAKHOJUGBRTM-UHFFFAOYSA-N
XLogP5.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 51365925) is 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is CC(C)c1ccc(CNc2nc3c(-c4ccc(F)cc4)nnn3c3ccccc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is IELAKHOJUGBRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5/c1-16(2)18-9-7-17(8-10-18)15-27-24-21-5-3-4-6-22(21)31-25(28-24)23(29-30-31)19-11-13-20(26)14-12-19/h3-14,16H,15H2,1-2H3,(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 411.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-propan-2-ylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 51365925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).