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

C24H28F2N6O2 — CID 157188142

IUPAC1-(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
SMILESFc1cc(F)cc(-n2cnc(Nc3cc(C4COC4)cc(N4CCN(C5COC5)CC4)c3)n2)c1.[H][H]
InChIInChI=1S/C24H26F2N6O2.H2/c25-18-7-19(26)9-22(8-18)32-15-27-24(29-32)28-20-5-16(17-11-33-12-17)6-21(10-20)30-1-3-31(4-2-30)23-13-34-14-23;/h5-10,15,17,23H,1-4,11-14H2,(H,28,29);1H
InChIKeyAPJGYJZHVCUVPT-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.17
Rot. Bonds6

About 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

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 (PubChem CID 157188142) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157188142
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name1-(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
SMILESFc1cc(F)cc(-n2cnc(Nc3cc(C4COC4)cc(N4CCN(C5COC5)CC4)c3)n2)c1.[H][H]
InChIInChI=1S/C24H26F2N6O2.H2/c25-18-7-19(26)9-22(8-18)32-15-27-24(29-32)28-20-5-16(17-11-33-12-17)6-21(10-20)30-1-3-31(4-2-30)23-13-34-14-23;/h5-10,15,17,23H,1-4,11-14H2,(H,28,29);1H
InChIKeyAPJGYJZHVCUVPT-UHFFFAOYSA-N
XLogP3.17
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cc(F)cc(-n2cnc(Nc3cc(C4COC4)cc(N4CCN(C5COC5)CC4)c3)n2)c1.[H][H].
What is the InChIKey of 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?
The InChIKey is APJGYJZHVCUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2.H2/c25-18-7-19(26)9-22(8-18)32-15-27-24(29-32)28-20-5-16(17-11-33-12-17)6-21(10-20)30-1-3-31(4-2-30)23-13-34-14-23;/h5-10,15,17,23H,1-4,11-14H2,(H,28,29);1H.
What are the key properties of 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?
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 has a molecular weight of 470.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157188142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).