3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C22H12ClF3N6O2 — CID 175738285

IUPAC3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2ccccc2c2nc(-c3cc(Cl)ccc3OC(F)(F)F)nn12
InChIInChI=1S/C22H12ClF3N6O2/c23-12-8-9-17(34-22(24,25)26)14(11-12)18-30-19-13-5-1-2-6-15(13)28-21(32(19)31-18)29-16-7-3-4-10-27-20(16)33/h1-11H,(H,27,28,29,33)
InChIKeySKBLSWDYBFOFNE-UHFFFAOYSA-N
MW484.83 g/mol
LogP5.00
Rot. Bonds4

About 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738285) has the molecular formula C22H12ClF3N6O2 and a molecular weight of 484.83 g/mol. Its IUPAC name is 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738285
Molecular FormulaC22H12ClF3N6O2
Molecular Weight484.83 g/mol
Exact Mass484.07
IUPAC Name3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2ccccc2c2nc(-c3cc(Cl)ccc3OC(F)(F)F)nn12
InChIInChI=1S/C22H12ClF3N6O2/c23-12-8-9-17(34-22(24,25)26)14(11-12)18-30-19-13-5-1-2-6-15(13)28-21(32(19)31-18)29-16-7-3-4-10-27-20(16)33/h1-11H,(H,27,28,29,33)
InChIKeySKBLSWDYBFOFNE-UHFFFAOYSA-N
XLogP5.00
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.83
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one with MolForge

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Related Compounds

3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738239
3-[[8,9-dimethoxy-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738375
3-[[9-fluoro-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738519
3-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738513
3-[[2-[1-(oxan-4-yl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738540
3-[[7-chloro-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738461
6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912955
6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912917
2-chloro-4-(trifluoromethoxy)quinoline
CID 150452765
3-[[2-(4-methoxyphenyl)-10-(oxan-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
CID 175738276
(2R)-2-[[2-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]butanamide
CID 156637192
2-(5-chloro-2-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 22588357

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738285) is 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2ccccc2c2nc(-c3cc(Cl)ccc3OC(F)(F)F)nn12.
What is the InChIKey of 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is SKBLSWDYBFOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N6O2/c23-12-8-9-17(34-22(24,25)26)14(11-12)18-30-19-13-5-1-2-6-15(13)28-21(32(19)31-18)29-16-7-3-4-10-27-20(16)33/h1-11H,(H,27,28,29,33).
What are the key properties of 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 484.83 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-chloro-2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).