7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine

C28H25ClF3N5O2 — CID 16956377

IUPAC7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1ccc(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)cc1OCC
InChIInChI=1S/C28H25ClF3N5O2/c1-3-38-23-11-8-17(14-24(23)39-4-2)12-13-33-26-21-16-20(29)9-10-22(21)37-27(34-26)25(35-36-37)18-6-5-7-19(15-18)28(30,31)32/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,34)
InChIKeyJDJVFXRHCIUDNJ-UHFFFAOYSA-N
MW555.99 g/mol
LogP7.07
Rot. Bonds9

About 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine

7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 16956377) has the molecular formula C28H25ClF3N5O2 and a molecular weight of 555.99 g/mol. Its IUPAC name is 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID16956377
Molecular FormulaC28H25ClF3N5O2
Molecular Weight555.99 g/mol
Exact Mass555.16
IUPAC Name7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCCOc1ccc(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)cc1OCC
InChIInChI=1S/C28H25ClF3N5O2/c1-3-38-23-11-8-17(14-24(23)39-4-2)12-13-33-26-21-16-20(29)9-10-22(21)37-27(34-26)25(35-36-37)18-6-5-7-19(15-18)28(30,31)32/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,34)
InChIKeyJDJVFXRHCIUDNJ-UHFFFAOYSA-N
XLogP7.07
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.99
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine (CID 16956377) is 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine is CCOc1ccc(CCNc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccc(Cl)cc23)cc1OCC.
What is the InChIKey of 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is JDJVFXRHCIUDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O2/c1-3-38-23-11-8-17(14-24(23)39-4-2)12-13-33-26-21-16-20(29)9-10-22(21)37-27(34-26)25(35-36-37)18-6-5-7-19(15-18)28(30,31)32/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,34).
What are the key properties of 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine?
7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 555.99 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 16956377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).