4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate

C19H19F3N4O2 — CID 162541798

IUPAC4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
SMILESCC(C)C1=C2C(=O)N(c3ccc(C(F)(F)F)cc3)NN2c2ccccc2N1.O
InChIInChI=1S/C19H17F3N4O.H2O/c1-11(2)16-17-18(27)25(13-9-7-12(8-10-13)19(20,21)22)24-26(17)15-6-4-3-5-14(15)23-16;/h3-11,23-24H,1-2H3;1H2
InChIKeyYVNCKJYWXLKVGO-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.45
Rot. Bonds2

About 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate

4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate (PubChem CID 162541798) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate.

Molecular Properties

Compound Name4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
PubChem CID162541798
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
SMILESCC(C)C1=C2C(=O)N(c3ccc(C(F)(F)F)cc3)NN2c2ccccc2N1.O
InChIInChI=1S/C19H17F3N4O.H2O/c1-11(2)16-17-18(27)25(13-9-7-12(8-10-13)19(20,21)22)24-26(17)15-6-4-3-5-14(15)23-16;/h3-11,23-24H,1-2H3;1H2
InChIKeyYVNCKJYWXLKVGO-UHFFFAOYSA-N
XLogP3.45
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-4-one
CID 70284649
2-(6-chloro-3-pyridinyl)-4-methyl-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
CID 173292231
5-amino-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-3-ol
CID 70281397
3-hydroxy-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazolin-5-one
CID 70285916
4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668299
2-[4-(trifluoromethyl)phenyl]-1,4-dihydrotriazolo[1,5-a]indol-3-ol;hydrate
CID 173292428
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924
1-[4-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 131870999
2-[4-(Trifluoromethyl)phenyl]-3-oxylato-5-isopropyl-2H-[1,2,3]triazolo[1,5-a]quinazoline-10-ium
CID 101166812
3-hydroxy-1-methyl-4-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-indol-2-yl]pyrrolidine-2,5-dione
CID 162371434
N-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50945050

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
The IUPAC name of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate (CID 162541798) is 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate.
What is the SMILES notation for 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
The canonical SMILES for 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate is CC(C)C1=C2C(=O)N(c3ccc(C(F)(F)F)cc3)NN2c2ccccc2N1.O.
What is the InChIKey of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
The InChIKey is YVNCKJYWXLKVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.H2O/c1-11(2)16-17-18(27)25(13-9-7-12(8-10-13)19(20,21)22)24-26(17)15-6-4-3-5-14(15)23-16;/h3-11,23-24H,1-2H3;1H2.
What are the key properties of 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate?
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate has a molecular weight of 392.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate is sourced from PubChem (CID 162541798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).