3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine

C62H75Br2F4N13O4 — CID 157386769

IUPAC3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine
SMILESC1CCN(C2COC2)CC1.Cc1cc(Br)cc(C=O)c1.Cc1cc(Br)cc(CN2CCN(C3COC3)CC2)c1.Cc1cc(CN2CCN(C3COC3)CC2)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.Nc1ncn(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C23H26F2N6O.C15H21BrN2O.C8H7BrO.C8H6F2N4.C8H15NO/c1-16-6-17(12-29-2-4-30(5-3-29)22-13-32-14-22)8-20(7-16)27-23-26-15-31(28-23)21-10-18(24)9-19(25)11-21;1-12-6-13(8-14(16)7-12)9-17-2-4-18(5-3-17)15-10-19-11-15;1-6-2-7(5-10)4-8(9)3-6;9-5-1-6(10)3-7(2-5)14-4-12-8(11)13-14;1-2-4-9(5-3-1)8-6-10-7-8/h6-11,15,22H,2-5,12-14H2,1H3,(H,27,28);6-8,15H,2-5,9-11H2,1H3;2-5H,1H3;1-4H,(H2,11,13);8H,1-7H2
InChIKeyBLNJKJRRLPEZOV-UHFFFAOYSA-N
MW1302.17 g/mol
LogP9.96
Rot. Bonds12

About 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine

3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine (PubChem CID 157386769) has the molecular formula C62H75Br2F4N13O4 and a molecular weight of 1302.17 g/mol. Its IUPAC name is 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine
PubChem CID157386769
Molecular FormulaC62H75Br2F4N13O4
Molecular Weight1302.17 g/mol
Exact Mass1299.44
IUPAC Name3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine
SMILESC1CCN(C2COC2)CC1.Cc1cc(Br)cc(C=O)c1.Cc1cc(Br)cc(CN2CCN(C3COC3)CC2)c1.Cc1cc(CN2CCN(C3COC3)CC2)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.Nc1ncn(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C23H26F2N6O.C15H21BrN2O.C8H7BrO.C8H6F2N4.C8H15NO/c1-16-6-17(12-29-2-4-30(5-3-29)22-13-32-14-22)8-20(7-16)27-23-26-15-31(28-23)21-10-18(24)9-19(25)11-21;1-12-6-13(8-14(16)7-12)9-17-2-4-18(5-3-17)15-10-19-11-15;1-6-2-7(5-10)4-8(9)3-6;9-5-1-6(10)3-7(2-5)14-4-12-8(11)13-14;1-2-4-9(5-3-1)8-6-10-7-8/h6-11,15,22H,2-5,12-14H2,1H3,(H,27,28);6-8,15H,2-5,9-11H2,1H3;2-5H,1H3;1-4H,(H2,11,13);8H,1-7H2
InChIKeyBLNJKJRRLPEZOV-UHFFFAOYSA-N
XLogP9.96
TPSA160.43 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.17
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine?
The IUPAC name of 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine (CID 157386769) is 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine.
What is the SMILES notation for 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine?
The canonical SMILES for 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine is C1CCN(C2COC2)CC1.Cc1cc(Br)cc(C=O)c1.Cc1cc(Br)cc(CN2CCN(C3COC3)CC2)c1.Cc1cc(CN2CCN(C3COC3)CC2)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1.Nc1ncn(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine?
The InChIKey is BLNJKJRRLPEZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O.C15H21BrN2O.C8H7BrO.C8H6F2N4.C8H15NO/c1-16-6-17(12-29-2-4-30(5-3-29)22-13-32-14-22)8-20(7-16)27-23-26-15-31(28-23)21-10-18(24)9-19(25)11-21;1-12-6-13(8-14(16)7-12)9-17-2-4-18(5-3-17)15-10-19-11-15;1-6-2-7(5-10)4-8(9)3-6;9-5-1-6(10)3-7(2-5)14-4-12-8(11)13-14;1-2-4-9(5-3-1)8-6-10-7-8/h6-11,15,22H,2-5,12-14H2,1H3,(H,27,28);6-8,15H,2-5,9-11H2,1H3;2-5H,1H3;1-4H,(H2,11,13);8H,1-7H2.
What are the key properties of 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine?
3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine has a molecular weight of 1302.17 g/mol, XLogP of 9.96, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylbenzaldehyde;1-[(3-bromo-5-methylphenyl)methyl]-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[3-methyl-5-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 157386769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).