8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H16ClF3N6O — CID 156537271

IUPAC8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(OCC(F)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H16ClF3N6O/c1-32(21-18-7-6-16(24)10-19(18)33-13-29-31-22(33)30-21)17-4-2-3-14(9-17)15-5-8-20(28-11-15)34-12-23(25,26)27/h2-11,13H,12H2,1H3
InChIKeyAAHYQOFFXUQJFG-UHFFFAOYSA-N
MW484.87 g/mol
LogP5.70
Rot. Bonds5

About 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537271) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537271
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(OCC(F)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H16ClF3N6O/c1-32(21-18-7-6-16(24)10-19(18)33-13-29-31-22(33)30-21)17-4-2-3-14(9-17)15-5-8-20(28-11-15)34-12-23(25,26)27/h2-11,13H,12H2,1H3
InChIKeyAAHYQOFFXUQJFG-UHFFFAOYSA-N
XLogP5.70
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

7-Chloro-4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223300
9-(Difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole
CID 86302603
3-[2-[[3-(4-Chlorophenyl)-2-pyridinyl]oxy]ethyl]-9-methylpyrido[2,3-b]indole
CID 90656267
2-[[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylimidazo[4,5-c]pyridine
CID 168295496
7-Chloro-2-((E)-2-{3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenoxymethyl]-phenyl}-vinyl)-quinoline
CID 9870702
US11845723, Example 441
CID 156536481
US11845723, Example 442
CID 156536800
US11845723, Example 633
CID 156536853
US11845723, Example 444
CID 156537138
US11845723, Example 468
CID 156537221
US11845723, Example 443
CID 156556881
US11845723, Example 484
CID 156556888

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537271) is 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(OCC(F)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is AAHYQOFFXUQJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c1-32(21-18-7-6-16(24)10-19(18)33-13-29-31-22(33)30-21)17-4-2-3-14(9-17)15-5-8-20(28-11-15)34-12-23(25,26)27/h2-11,13H,12H2,1H3.
What are the key properties of 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 484.87 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).