2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H16F3N5O2 — CID 135646419

IUPAC2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESNc1nc2n(n1)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(c3ccco3)CC1=O)N2
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)12-5-3-10(4-6-12)17-16-13(25-19-26-18(24)27-28(17)19)8-11(9-14(16)29)15-2-1-7-30-15/h1-7,11,17H,8-9H2,(H3,24,25,26,27)
InChIKeyRCSAHTKOJACGDR-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.89
Rot. Bonds2

About 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135646419) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135646419
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESNc1nc2n(n1)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(c3ccco3)CC1=O)N2
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)12-5-3-10(4-6-12)17-16-13(25-19-26-18(24)27-28(17)19)8-11(9-14(16)29)15-2-1-7-30-15/h1-7,11,17H,8-9H2,(H3,24,25,26,27)
InChIKeyRCSAHTKOJACGDR-UHFFFAOYSA-N
XLogP3.89
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,9S)-2-amino-6-(furan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914271
(6S,9R)-2-amino-6-(furan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914270
(6R,9S)-6-(furan-2-yl)-9-pyridin-4-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137031297
(6R,9S)-2-amino-6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914255
(6R,9S)-9-(4-ethoxyphenyl)-6-(furan-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137090471
(6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155429
(6R,9S)-6-(furan-2-yl)-2-methyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904755
(6S,9S)-6-(furan-2-yl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937585
(6R,9S)-6-(furan-2-yl)-2-methyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937616
(6S,9S)-2-amino-9-(4-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913293
(6R,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754847
(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754845

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135646419) is 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Nc1nc2n(n1)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(c3ccco3)CC1=O)N2.
What is the InChIKey of 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is RCSAHTKOJACGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)12-5-3-10(4-6-12)17-16-13(25-19-26-18(24)27-28(17)19)8-11(9-14(16)29)15-2-1-7-30-15/h1-7,11,17H,8-9H2,(H3,24,25,26,27).
What are the key properties of 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 415.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).