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

C23H14ClF6N5 — CID 156536351

IUPAC8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFC(F)(F)CN(c1cccc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H14ClF6N5/c24-15-4-5-17-18(11-15)35-13-31-33-20(35)32-19(17)34(12-22(25,26)27)16-3-1-2-14(10-16)6-7-21(8-9-21)23(28,29)30/h1-5,10-11,13H,8-9,12H2
InChIKeyXESQATSIFLFWAA-UHFFFAOYSA-N
MW509.84 g/mol
LogP6.33
Rot. Bonds3

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

8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536351) has the molecular formula C23H14ClF6N5 and a molecular weight of 509.84 g/mol. Its IUPAC name is 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536351
Molecular FormulaC23H14ClF6N5
Molecular Weight509.84 g/mol
Exact Mass509.08
IUPAC Name8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFC(F)(F)CN(c1cccc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C23H14ClF6N5/c24-15-4-5-17-18(11-15)35-13-31-33-20(35)32-19(17)34(12-22(25,26)27)16-3-1-2-14(10-16)6-7-21(8-9-21)23(28,29)30/h1-5,10-11,13H,8-9,12H2
InChIKeyXESQATSIFLFWAA-UHFFFAOYSA-N
XLogP6.33
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.84
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536351) is 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is FC(F)(F)CN(c1cccc(C#CC2(C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XESQATSIFLFWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF6N5/c24-15-4-5-17-18(11-15)35-13-31-33-20(35)32-19(17)34(12-22(25,26)27)16-3-1-2-14(10-16)6-7-21(8-9-21)23(28,29)30/h1-5,10-11,13H,8-9,12H2.
What are the key properties of 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 509.84 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2,2,2-trifluoroethyl)-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).