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

C23H32N6O — CID 160752053

IUPAC5-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
SMILESCc1cc(Nc2ncn(-c3ccccc3)n2)cc(NC2CCN(C3COC3)CC2)c1.[H][H].[H][H]
InChIInChI=1S/C23H28N6O.2H2/c1-17-11-19(25-18-7-9-28(10-8-18)22-14-30-15-22)13-20(12-17)26-23-24-16-29(27-23)21-5-3-2-4-6-21;;/h2-6,11-13,16,18,22,25H,7-10,14-15H2,1H3,(H,26,27);2*1H
InChIKeyRWYNLFXRRKYNBJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.09
Rot. Bonds6

About 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

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 (PubChem CID 160752053) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160752053
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name5-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
SMILESCc1cc(Nc2ncn(-c3ccccc3)n2)cc(NC2CCN(C3COC3)CC2)c1.[H][H].[H][H]
InChIInChI=1S/C23H28N6O.2H2/c1-17-11-19(25-18-7-9-28(10-8-18)22-14-30-15-22)13-20(12-17)26-23-24-16-29(27-23)21-5-3-2-4-6-21;;/h2-6,11-13,16,18,22,25H,7-10,14-15H2,1H3,(H,26,27);2*1H
InChIKeyRWYNLFXRRKYNBJ-UHFFFAOYSA-N
XLogP4.09
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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
N-[3-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;molecular hydrogen
CID 161099120
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
1-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5-methyl-3-N-(2-morpholin-4-ylcyclohexyl)benzene-1,3-diamine;molecular hydrogen
CID 161263633
1-(4-fluorophenyl)-N-[3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine
CID 134589955
2-methyl-N-[3-methyl-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]propanamide
CID 134589530
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncn(-c3ccccc3)n2)cc(NC2CCN(C3COC3)CC2)c1.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is RWYNLFXRRKYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.2H2/c1-17-11-19(25-18-7-9-28(10-8-18)22-14-30-15-22)13-20(12-17)26-23-24-16-29(27-23)21-5-3-2-4-6-21;;/h2-6,11-13,16,18,22,25H,7-10,14-15H2,1H3,(H,26,27);2*1H.
What are the key properties of 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?
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 has a molecular weight of 408.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160752053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).