(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

C22H19F3N4O3 — CID 137090471

IUPAC(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
SMILESCCOc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C22H19F3N4O3/c1-2-31-14-7-5-12(6-8-14)19-18-15(10-13(11-16(18)30)17-4-3-9-32-17)26-21-27-20(22(23,24)25)28-29(19)21/h3-9,13,19H,2,10-11H2,1H3,(H,26,27,28)/t13-,19+/m1/s1
InChIKeyIBGBIGHQDNOMQT-YJYMSZOUSA-N
MW444.41 g/mol
LogP4.70
Rot. Bonds4

About (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

(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 (PubChem CID 137090471) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137090471
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name(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
SMILESCCOc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C22H19F3N4O3/c1-2-31-14-7-5-12(6-8-14)19-18-15(10-13(11-16(18)30)17-4-3-9-32-17)26-21-27-20(22(23,24)25)28-29(19)21/h3-9,13,19H,2,10-11H2,1H3,(H,26,27,28)/t13-,19+/m1/s1
InChIKeyIBGBIGHQDNOMQT-YJYMSZOUSA-N
XLogP4.70
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
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
9-(3-ethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135644990
(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
9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859237
(6S,9R)-6-(furan-2-yl)-2-methyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750698
(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937619
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of (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?
The InChIKey is IBGBIGHQDNOMQT-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-2-31-14-7-5-12(6-8-14)19-18-15(10-13(11-16(18)30)17-4-3-9-32-17)26-21-27-20(22(23,24)25)28-29(19)21/h3-9,13,19H,2,10-11H2,1H3,(H,26,27,28)/t13-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137090471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).