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1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

C24H30F2N6O — CID 158428723

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCCc1cc(Nc2ncn(-c3cccc(C(F)F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C24H28F2N6O.H2/c1-2-17-10-19(13-21(11-17)30-6-8-31(9-7-30)22-14-33-15-22)28-24-27-16-32(29-24)20-5-3-4-18(12-20)23(25)26;/h3-5,10-13,16,22-23H,2,6-9,14-15H2,1H3,(H,28,29);1H
InChIKeyHBJQNPYPMZRVAQ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.28
Rot. Bonds7

About 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen

1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 158428723) has the molecular formula C24H30F2N6O and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound Name1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID158428723
Molecular FormulaC24H30F2N6O
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCCc1cc(Nc2ncn(-c3cccc(C(F)F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C24H28F2N6O.H2/c1-2-17-10-19(13-21(11-17)30-6-8-31(9-7-30)22-14-33-15-22)28-24-27-16-32(29-24)20-5-3-4-18(12-20)23(25)26;/h3-5,10-13,16,22-23H,2,6-9,14-15H2,1H3,(H,28,29);1H
InChIKeyHBJQNPYPMZRVAQ-UHFFFAOYSA-N
XLogP4.28
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 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) is 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-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-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is CCc1cc(Nc2ncn(-c3cccc(C(F)F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H].
What is the InChIKey of 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is HBJQNPYPMZRVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O.H2/c1-2-17-10-19(13-21(11-17)30-6-8-31(9-7-30)22-14-33-15-22)28-24-27-16-32(29-24)20-5-3-4-18(12-20)23(25)26;/h3-5,10-13,16,22-23H,2,6-9,14-15H2,1H3,(H,28,29);1H.
What are the key properties of 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 456.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)phenyl]-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 158428723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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