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

C22H24F2N6O — CID 134606156

IUPAC1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc1N1CC(N2CCOCC2)C1
InChIInChI=1S/C22H24F2N6O/c1-15-2-3-18(11-21(15)29-12-20(13-29)28-4-6-31-7-5-28)26-22-25-14-30(27-22)19-9-16(23)8-17(24)10-19/h2-3,8-11,14,20H,4-7,12-13H2,1H3,(H,26,27)
InChIKeyKYBMINLMNLOVHI-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.12
Rot. Bonds5

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

1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 134606156) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
PubChem CID134606156
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc1N1CC(N2CCOCC2)C1
InChIInChI=1S/C22H24F2N6O/c1-15-2-3-18(11-21(15)29-12-20(13-29)28-4-6-31-7-5-28)26-22-25-14-30(27-22)19-9-16(23)8-17(24)10-19/h2-3,8-11,14,20H,4-7,12-13H2,1H3,(H,26,27)
InChIKeyKYBMINLMNLOVHI-UHFFFAOYSA-N
XLogP3.12
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine (CID 134606156) is 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine is Cc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc1N1CC(N2CCOCC2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is KYBMINLMNLOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-15-2-3-18(11-21(15)29-12-20(13-29)28-4-6-31-7-5-28)26-22-25-14-30(27-22)19-9-16(23)8-17(24)10-19/h2-3,8-11,14,20H,4-7,12-13H2,1H3,(H,26,27).
What are the key properties of 1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 426.47 g/mol, XLogP of 3.12, 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-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 134606156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).