1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one

C44H48F4N12O3 — CID 157465581

IUPAC1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCNCC2)c1.O=C1COC1
InChIInChI=1S/C22H24F2N6O.C19H20F2N6.C3H4O2/c1-15-6-18(11-19(7-15)28-2-4-29(5-3-28)21-12-31-13-21)26-22-25-14-30(27-22)20-9-16(23)8-17(24)10-20;1-13-6-16(11-17(7-13)26-4-2-22-3-5-26)24-19-23-12-27(25-19)18-9-14(20)8-15(21)10-18;4-3-1-5-2-3/h6-11,14,21H,2-5,12-13H2,1H3,(H,26,27);6-12,22H,2-5H2,1H3,(H,24,25);1-2H2
InChIKeyBUKYCBFKYKCWMP-UHFFFAOYSA-N
MW868.94 g/mol
LogP5.71
Rot. Bonds9

About 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one

1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one (PubChem CID 157465581) has the molecular formula C44H48F4N12O3 and a molecular weight of 868.94 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one
PubChem CID157465581
Molecular FormulaC44H48F4N12O3
Molecular Weight868.94 g/mol
Exact Mass868.39
IUPAC Name1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCNCC2)c1.O=C1COC1
InChIInChI=1S/C22H24F2N6O.C19H20F2N6.C3H4O2/c1-15-6-18(11-19(7-15)28-2-4-29(5-3-28)21-12-31-13-21)26-22-25-14-30(27-22)20-9-16(23)8-17(24)10-20;1-13-6-16(11-17(7-13)26-4-2-22-3-5-26)24-19-23-12-27(25-19)18-9-14(20)8-15(21)10-18;4-3-1-5-2-3/h6-11,14,21H,2-5,12-13H2,1H3,(H,26,27);6-12,22H,2-5H2,1H3,(H,24,25);1-2H2
InChIKeyBUKYCBFKYKCWMP-UHFFFAOYSA-N
XLogP5.71
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.94
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one (CID 157465581) is 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCNCC2)c1.O=C1COC1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one?
The InChIKey is BUKYCBFKYKCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O.C19H20F2N6.C3H4O2/c1-15-6-18(11-19(7-15)28-2-4-29(5-3-28)21-12-31-13-21)26-22-25-14-30(27-22)20-9-16(23)8-17(24)10-20;1-13-6-16(11-17(7-13)26-4-2-22-3-5-26)24-19-23-12-27(25-19)18-9-14(20)8-15(21)10-18;4-3-1-5-2-3/h6-11,14,21H,2-5,12-13H2,1H3,(H,26,27);6-12,22H,2-5H2,1H3,(H,24,25);1-2H2.
What are the key properties of 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one?
1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one has a molecular weight of 868.94 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine;oxetan-3-one is sourced from PubChem (CID 157465581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).