1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione

C16H11F3N4O3 — CID 57170754

IUPAC1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione
SMILESO=C1NC2C(=O)N(c3ccc(C(F)(F)F)cc3)N(O)N2c2ccccc21
InChIInChI=1S/C16H11F3N4O3/c17-16(18,19)9-5-7-10(8-6-9)21-15(25)13-20-14(24)11-3-1-2-4-12(11)22(13)23(21)26/h1-8,13,26H,(H,20,24)
InChIKeyXKQHRXYLVMMPEB-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.15
Rot. Bonds1

About 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione

1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione (PubChem CID 57170754) has the molecular formula C16H11F3N4O3 and a molecular weight of 364.28 g/mol. Its IUPAC name is 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione.

Molecular Properties

Compound Name1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione
PubChem CID57170754
Molecular FormulaC16H11F3N4O3
Molecular Weight364.28 g/mol
Exact Mass364.08
IUPAC Name1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione
SMILESO=C1NC2C(=O)N(c3ccc(C(F)(F)F)cc3)N(O)N2c2ccccc21
InChIInChI=1S/C16H11F3N4O3/c17-16(18,19)9-5-7-10(8-6-9)21-15(25)13-20-14(24)11-3-1-2-4-12(11)22(13)23(21)26/h1-8,13,26H,(H,20,24)
InChIKeyXKQHRXYLVMMPEB-UHFFFAOYSA-N
XLogP2.15
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-3aH-triazolo[1,5-a]quinolin-3-one
CID 57199423
1-methyl-2-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,3-dihydroquinazolin-4-one
CID 146124492
4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68545814
3-hydroxy-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazolin-5-one
CID 70285916
1-hydroxy-2-[4-(trifluoromethyl)phenyl]-4H-triazolo[1,5-a]indol-3-olate
CID 57044100
(2S)-3-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008618
1-phenyl-2-(4-phenylphenyl)-2,3-dihydroquinazolin-4-one
CID 11538084
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
(2R)-2-(2-fluoropropan-2-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 139148239
5-hydroxy-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 54289121
3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-4-one
CID 70284649
(2S,10S)-10-amino-2-[4-(trifluoromethyl)phenyl]-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 58585668

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione?
The IUPAC name of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione (CID 57170754) is 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione.
What is the SMILES notation for 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione?
The canonical SMILES for 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione is O=C1NC2C(=O)N(c3ccc(C(F)(F)F)cc3)N(O)N2c2ccccc21.
What is the InChIKey of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione?
The InChIKey is XKQHRXYLVMMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3/c17-16(18,19)9-5-7-10(8-6-9)21-15(25)13-20-14(24)11-3-1-2-4-12(11)22(13)23(21)26/h1-8,13,26H,(H,20,24).
What are the key properties of 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione?
1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione has a molecular weight of 364.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[4-(trifluoromethyl)phenyl]-3a,4-dihydrotriazolo[1,5-a]quinazoline-3,5-dione is sourced from PubChem (CID 57170754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).