1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine

C22H24F2N6O — CID 134589742

IUPAC1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C22H24F2N6O/c1-15-10-16(2-5-21(15)29-8-6-28(7-9-29)18-12-31-13-18)26-22-25-14-30(27-22)17-3-4-19(23)20(24)11-17/h2-5,10-11,14,18H,6-9,12-13H2,1H3,(H,26,27)
InChIKeyJSFYOQAPJQGAPL-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.12
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine

1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine (PubChem CID 134589742) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
PubChem CID134589742
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C22H24F2N6O/c1-15-10-16(2-5-21(15)29-8-6-28(7-9-29)18-12-31-13-18)26-22-25-14-30(27-22)17-3-4-19(23)20(24)11-17/h2-5,10-11,14,18H,6-9,12-13H2,1H3,(H,26,27)
InChIKeyJSFYOQAPJQGAPL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-[1-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]benzene-1,3-diamine;molecular hydrogen
CID 161034014
1-(4-fluorophenyl)-N-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589955
N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2,4,5-trifluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161429216
1-(2,6-difluoro-4-pyridinyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 159226670
N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 157147839
1-(3,4-difluorophenyl)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 139297585
1-(3,5-difluorophenyl)-N-[4-methyl-3-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 134606156
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
2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 175704639
N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158087927
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
1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158428723

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine (CID 134589742) is 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine is Cc1cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
The InChIKey is JSFYOQAPJQGAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-15-10-16(2-5-21(15)29-8-6-28(7-9-29)18-12-31-13-18)26-22-25-14-30(27-22)17-3-4-19(23)20(24)11-17/h2-5,10-11,14,18H,6-9,12-13H2,1H3,(H,26,27).
What are the key properties of 1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-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-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).