1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine

C23H26F2N6O — CID 134589734

IUPAC1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CC(N3CCOCC3)C2)c1C
InChIInChI=1S/C23H26F2N6O/c1-15-7-19(27-23-26-14-31(28-23)20-9-17(24)8-18(25)10-20)11-22(16(15)2)30-12-21(13-30)29-3-5-32-6-4-29/h7-11,14,21H,3-6,12-13H2,1-2H3,(H,27,28)
InChIKeyGVRGJNJYAUIXTM-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.43
Rot. Bonds5

About 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine

1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 134589734) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
PubChem CID134589734
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CC(N3CCOCC3)C2)c1C
InChIInChI=1S/C23H26F2N6O/c1-15-7-19(27-23-26-14-31(28-23)20-9-17(24)8-18(25)10-20)11-22(16(15)2)30-12-21(13-30)29-3-5-32-6-4-29/h7-11,14,21H,3-6,12-13H2,1-2H3,(H,27,28)
InChIKeyGVRGJNJYAUIXTM-UHFFFAOYSA-N
XLogP3.43
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156
1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 157379943
1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 162118088
N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 134589882
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-(2-morpholin-4-ylcyclohexyl)benzene-1,3-diamine;molecular hydrogen
CID 161263633
1-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-1,2,4-triazol-3-amine
CID 142371450
1-(3,5-difluorophenyl)-N-[3-(oxetan-3-yl)-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 157188142
3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)aniline
CID 134589287
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-1-N-[(1-morpholin-4-ylcyclopropyl)methyl]benzene-1,3-diamine;molecular hydrogen
CID 157395331
1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 134606077
1-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754
1-(3,5-difluorophenyl)-N-[3-methyl-5-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-1,2,4-triazol-3-amine
CID 139297620

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine (CID 134589734) is 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CC(N3CCOCC3)C2)c1C.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is GVRGJNJYAUIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-15-7-19(27-23-26-14-31(28-23)20-9-17(24)8-18(25)10-20)11-22(16(15)2)30-12-21(13-30)29-3-5-32-6-4-29/h7-11,14,21H,3-6,12-13H2,1-2H3,(H,27,28).
What are the key properties of 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 440.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[3,4-dimethyl-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).