3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine

C28H21F3N4O — CID 163900376

IUPAC3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine
SMILESCC1C=CC2=C(C1)Oc1ccccc1N2c1ccc(-c2ncnn2-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C28H21F3N4O/c1-18-11-13-24-26(15-18)36-25-10-6-5-9-23(25)34(24)22-14-12-19(16-21(22)28(29,30)31)27-32-17-33-35(27)20-7-3-2-4-8-20/h2-14,16-18H,15H2,1H3
InChIKeyQJHYSZQARYQGFH-UHFFFAOYSA-N
MW486.50 g/mol
LogP7.29
Rot. Bonds3

About 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine

3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine (PubChem CID 163900376) has the molecular formula C28H21F3N4O and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine.

Molecular Properties

Compound Name3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine
PubChem CID163900376
Molecular FormulaC28H21F3N4O
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine
SMILESCC1C=CC2=C(C1)Oc1ccccc1N2c1ccc(-c2ncnn2-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C28H21F3N4O/c1-18-11-13-24-26(15-18)36-25-10-6-5-9-23(25)34(24)22-14-12-19(16-21(22)28(29,30)31)27-32-17-33-35(27)20-7-3-2-4-8-20/h2-14,16-18H,15H2,1H3
InChIKeyQJHYSZQARYQGFH-UHFFFAOYSA-N
XLogP7.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[4-(4,5-Diphenyl-1,2,4-triazol-3-yl)phenyl]phenoxazine
CID 102430159
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 58324079
4-[1-[4-(1,1,2-Trifluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
CID 66969263
4-[3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline
CID 68157015
(Z)-3-(2,6-dimethylphenyl)-4-methyl-N-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 68157460
3-(2,6-dimethylphenyl)-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 68157462
N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine
CID 77458029
(Z)-3-(2,6-dimethylphenyl)-4-methyl-2-((E)-(4-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)benzylidene)hydrazono)-2,3-dihydrothiazole
CID 86668728
4-[(2Z)-3-(2,6-dimethylphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazol-4-yl]-N,N-diethylaniline
CID 88851395
(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine
CID 88853873
1-(2-Cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675040
1-[2-(4-Methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675047

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine?
The IUPAC name of 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine (CID 163900376) is 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine.
What is the SMILES notation for 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine?
The canonical SMILES for 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine is CC1C=CC2=C(C1)Oc1ccccc1N2c1ccc(-c2ncnn2-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine?
The InChIKey is QJHYSZQARYQGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O/c1-18-11-13-24-26(15-18)36-25-10-6-5-9-23(25)34(24)22-14-12-19(16-21(22)28(29,30)31)27-32-17-33-35(27)20-7-3-2-4-8-20/h2-14,16-18H,15H2,1H3.
What are the key properties of 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine?
3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine has a molecular weight of 486.50 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-[4-(2-phenyl-1,2,4-triazol-3-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydrophenoxazine is sourced from PubChem (CID 163900376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).