8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H22ClF2N5 — CID 156800802

IUPAC8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(C1=NC2N(C)N=CN2c2cc(Cl)ccc21)c1cccc(-c2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C25H22ClF2N5/c1-25(27,28)18-9-7-16(8-10-18)17-5-4-6-20(13-17)31(2)23-21-12-11-19(26)14-22(21)33-15-29-32(3)24(33)30-23/h4-15,24H,1-3H3
InChIKeyUSSFJGLWVSCREB-UHFFFAOYSA-N
MW465.94 g/mol
LogP5.99
Rot. Bonds3

About 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800802) has the molecular formula C25H22ClF2N5 and a molecular weight of 465.94 g/mol. Its IUPAC name is 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800802
Molecular FormulaC25H22ClF2N5
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(C1=NC2N(C)N=CN2c2cc(Cl)ccc21)c1cccc(-c2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C25H22ClF2N5/c1-25(27,28)18-9-7-16(8-10-18)17-5-4-6-20(13-17)31(2)23-21-12-11-19(26)14-22(21)33-15-29-32(3)24(33)30-23/h4-15,24H,1-3H3
InChIKeyUSSFJGLWVSCREB-UHFFFAOYSA-N
XLogP5.99
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800802) is 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(C1=NC2N(C)N=CN2c2cc(Cl)ccc21)c1cccc(-c2ccc(C(C)(F)F)cc2)c1.
What is the InChIKey of 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is USSFJGLWVSCREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5/c1-25(27,28)18-9-7-16(8-10-18)17-5-4-6-20(13-17)31(2)23-21-12-11-19(26)14-22(21)33-15-29-32(3)24(33)30-23/h4-15,24H,1-3H3.
What are the key properties of 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 465.94 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).