N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine

C23H15ClF3N5 — CID 20874483

IUPACN-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
SMILESFC(F)(F)c1cccc(-c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)c1
InChIInChI=1S/C23H15ClF3N5/c24-17-9-10-19-18(12-17)21(28-13-14-5-2-1-3-6-14)29-22-20(30-31-32(19)22)15-7-4-8-16(11-15)23(25,26)27/h1-12H,13H2,(H,28,29)
InChIKeyYEHMQNBESDUUQR-UHFFFAOYSA-N
MW453.86 g/mol
LogP6.23
Rot. Bonds4

About N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine

N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 20874483) has the molecular formula C23H15ClF3N5 and a molecular weight of 453.86 g/mol. Its IUPAC name is N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID20874483
Molecular FormulaC23H15ClF3N5
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC NameN-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
SMILESFC(F)(F)c1cccc(-c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)c1
InChIInChI=1S/C23H15ClF3N5/c24-17-9-10-19-18(12-17)21(28-13-14-5-2-1-3-6-14)29-22-20(30-31-32(19)22)15-7-4-8-16(11-15)23(25,26)27/h1-12H,13H2,(H,28,29)
InChIKeyYEHMQNBESDUUQR-UHFFFAOYSA-N
XLogP6.23
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine (CID 20874483) is N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine is FC(F)(F)c1cccc(-c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)c1.
What is the InChIKey of N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is YEHMQNBESDUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5/c24-17-9-10-19-18(12-17)21(28-13-14-5-2-1-3-6-14)29-22-20(30-31-32(19)22)15-7-4-8-16(11-15)23(25,26)27/h1-12H,13H2,(H,28,29).
What are the key properties of N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 453.86 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-chloro-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20874483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).