8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H14ClF4N5 — CID 156536344

IUPAC8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)(F)F)c(F)c2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H14ClF4N5/c1-32(21-17-7-6-15(24)11-20(17)33-12-29-31-22(33)30-21)16-4-2-3-13(9-16)14-5-8-18(19(25)10-14)23(26,27)28/h2-12H,1H3
InChIKeyGQLWVCMYDGBGIO-UHFFFAOYSA-N
MW471.85 g/mol
LogP6.52
Rot. Bonds3

About 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536344) has the molecular formula C23H14ClF4N5 and a molecular weight of 471.85 g/mol. Its IUPAC name is 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536344
Molecular FormulaC23H14ClF4N5
Molecular Weight471.85 g/mol
Exact Mass471.09
IUPAC Name8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)(F)F)c(F)c2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H14ClF4N5/c1-32(21-17-7-6-15(24)11-20(17)33-12-29-31-22(33)30-21)16-4-2-3-13(9-16)14-5-8-18(19(25)10-14)23(26,27)28/h2-12H,1H3
InChIKeyGQLWVCMYDGBGIO-UHFFFAOYSA-N
XLogP6.52
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 56.52
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-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536344) is 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(F)(F)F)c(F)c2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is GQLWVCMYDGBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N5/c1-32(21-17-7-6-15(24)11-20(17)33-12-29-31-22(33)30-21)16-4-2-3-13(9-16)14-5-8-18(19(25)10-14)23(26,27)28/h2-12H,1H3.
What are the key properties of 8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 471.85 g/mol, XLogP of 6.52, 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-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).