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

C24H29F3N6O — CID 158087927

IUPACN-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCCc1cc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C24H27F3N6O.H2/c1-2-17-11-19(13-21(12-17)31-7-9-32(10-8-31)22-14-34-15-22)29-23-28-16-33(30-23)20-5-3-18(4-6-20)24(25,26)27;/h3-6,11-13,16,22H,2,7-10,14-15H2,1H3,(H,29,30);1H
InChIKeyFNSWXPFPNPLWIJ-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.36
Rot. Bonds6

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

N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 158087927) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID158087927
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC NameN-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCCc1cc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C24H27F3N6O.H2/c1-2-17-11-19(13-21(12-17)31-7-9-32(10-8-31)22-14-34-15-22)29-23-28-16-33(30-23)20-5-3-18(4-6-20)24(25,26)27;/h3-6,11-13,16,22H,2,7-10,14-15H2,1H3,(H,29,30);1H
InChIKeyFNSWXPFPNPLWIJ-UHFFFAOYSA-N
XLogP4.36
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen
CID 160504111
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
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
1-(4-fluorophenyl)-N-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589955
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
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
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-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589742
5-methyl-3-N-[1-(oxetan-3-yl)piperidin-4-yl]-1-N-(1-phenyl-1,2,4-triazol-3-yl)benzene-1,3-diamine;molecular hydrogen
CID 160752053
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-(3,5-difluorophenyl)-N-[3-methyl-5-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 160631754
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-5-(trifluoromethyl)phenyl]-1-(3-fluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 158759187

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 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) is N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is CCc1cc(Nc2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H].
What is the InChIKey of N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is FNSWXPFPNPLWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O.H2/c1-2-17-11-19(13-21(12-17)31-7-9-32(10-8-31)22-14-34-15-22)29-23-28-16-33(30-23)20-5-3-18(4-6-20)24(25,26)27;/h3-6,11-13,16,22H,2,7-10,14-15H2,1H3,(H,29,30);1H.
What are the key properties of N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 474.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 158087927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).