7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C18H12F5N5 — CID 156557523

IUPAC7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1cc(F)cc(N(CC(F)(F)F)c2nc3nncn3c3ccc(F)cc23)c1
InChIInChI=1S/C18H12F5N5/c1-10-4-12(20)6-13(5-10)27(8-18(21,22)23)16-14-7-11(19)2-3-15(14)28-9-24-26-17(28)25-16/h2-7,9H,8H2,1H3
InChIKeyMFQZPOUOJOVQNU-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.56
Rot. Bonds3

About 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557523) has the molecular formula C18H12F5N5 and a molecular weight of 393.32 g/mol. Its IUPAC name is 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557523
Molecular FormulaC18H12F5N5
Molecular Weight393.32 g/mol
Exact Mass393.10
IUPAC Name7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1cc(F)cc(N(CC(F)(F)F)c2nc3nncn3c3ccc(F)cc23)c1
InChIInChI=1S/C18H12F5N5/c1-10-4-12(20)6-13(5-10)27(8-18(21,22)23)16-14-7-11(19)2-3-15(14)28-9-24-26-17(28)25-16/h2-7,9H,8H2,1H3
InChIKeyMFQZPOUOJOVQNU-UHFFFAOYSA-N
XLogP4.56
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557523) is 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1cc(F)cc(N(CC(F)(F)F)c2nc3nncn3c3ccc(F)cc23)c1.
What is the InChIKey of 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is MFQZPOUOJOVQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N5/c1-10-4-12(20)6-13(5-10)27(8-18(21,22)23)16-14-7-11(19)2-3-15(14)28-9-24-26-17(28)25-16/h2-7,9H,8H2,1H3.
What are the key properties of 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 393.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).