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

C23H30N6O — CID 157147839

IUPACN-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3ccccc3C)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C23H28N6O.H2/c1-17-11-19(25-23-24-16-29(26-23)22-6-4-3-5-18(22)2)13-20(12-17)27-7-9-28(10-8-27)21-14-30-15-21;/h3-6,11-13,16,21H,7-10,14-15H2,1-2H3,(H,25,26);1H
InChIKeyAKXGQZPJFNEAFZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.39
Rot. Bonds5

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

N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 157147839) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID157147839
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC NameN-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3ccccc3C)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C23H28N6O.H2/c1-17-11-19(25-23-24-16-29(26-23)22-6-4-3-5-18(22)2)13-20(12-17)27-7-9-28(10-8-27)21-14-30-15-21;/h3-6,11-13,16,21H,7-10,14-15H2,1-2H3,(H,25,26);1H
InChIKeyAKXGQZPJFNEAFZ-UHFFFAOYSA-N
XLogP3.39
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(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-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 158087927
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-(4-fluorophenyl)-N-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589955
1-(2-methylphenyl)-4-(oxetan-3-yl)piperazine
CID 138525322
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-(3,4-difluorophenyl)-N-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589742
1-(3,5-difluorophenyl)-N-[3-methyl-5-[3-[(3S)-3-methylmorpholin-4-yl]azetidin-1-yl]phenyl]-1,2,4-triazol-3-amine;molecular hydrogen
CID 162118088

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 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) is N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3ccccc3C)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H].
What is the InChIKey of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is AKXGQZPJFNEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.H2/c1-17-11-19(25-23-24-16-29(26-23)22-6-4-3-5-18(22)2)13-20(12-17)27-7-9-28(10-8-27)21-14-30-15-21;/h3-6,11-13,16,21H,7-10,14-15H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen?
N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 406.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 157147839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).