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

C21H21F2N5O2 — CID 134606077

IUPAC1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3cccc([C@H]4CN(C5COC5)CCO4)c3)n2)c1
InChIInChI=1S/C21H21F2N5O2/c22-15-7-16(23)9-18(8-15)28-13-24-21(26-28)25-17-3-1-2-14(6-17)20-10-27(4-5-30-20)19-11-29-12-19/h1-3,6-9,13,19-20H,4-5,10-12H2,(H,25,26)/t20-/m1/s1
InChIKeyXEUCJRBWPVKNRV-HXUWFJFHSA-N
MW413.43 g/mol
LogP3.06
Rot. Bonds5

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

1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine (PubChem CID 134606077) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
PubChem CID134606077
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3cccc([C@H]4CN(C5COC5)CCO4)c3)n2)c1
InChIInChI=1S/C21H21F2N5O2/c22-15-7-16(23)9-18(8-15)28-13-24-21(26-28)25-17-3-1-2-14(6-17)20-10-27(4-5-30-20)19-11-29-12-19/h1-3,6-9,13,19-20H,4-5,10-12H2,(H,25,26)/t20-/m1/s1
InChIKeyXEUCJRBWPVKNRV-HXUWFJFHSA-N
XLogP3.06
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.06
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-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine (CID 134606077) is 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine is Fc1cc(F)cc(-n2cnc(Nc3cccc([C@H]4CN(C5COC5)CCO4)c3)n2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine?
The InChIKey is XEUCJRBWPVKNRV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-15-7-16(23)9-18(8-15)28-13-24-21(26-28)25-17-3-1-2-14(6-17)20-10-27(4-5-30-20)19-11-29-12-19/h1-3,6-9,13,19-20H,4-5,10-12H2,(H,25,26)/t20-/m1/s1.
What are the key properties of 1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-[3-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine has a molecular weight of 413.43 g/mol, XLogP of 3.06, 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-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 134606077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).