1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine

C70H98BrF2N15O8 — CID 158863303

IUPAC1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine
SMILESC1CN(C2COC2)CCN1.CC.CCc1cc(Br)cc([N+](=O)[O-])c1.CCc1cc(N)cc(N2CCN(C3COC3)CC2)c1.CCc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.CCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1
InChIInChI=1S/C23H26F2N6O.C15H21N3O3.C15H23N3O.C8H8BrNO2.C7H14N2O.C2H6/c1-2-16-7-19(12-20(8-16)29-3-5-30(6-4-29)22-13-32-14-22)27-23-26-15-31(28-23)21-10-17(24)9-18(25)11-21;1-2-12-7-13(9-14(8-12)18(19)20)16-3-5-17(6-4-16)15-10-21-11-15;1-2-12-7-13(16)9-14(8-12)17-3-5-18(6-4-17)15-10-19-11-15;1-2-6-3-7(9)5-8(4-6)10(11)12;1-3-9(4-2-8-1)7-5-10-6-7;1-2/h7-12,15,22H,2-6,13-14H2,1H3,(H,27,28);7-9,15H,2-6,10-11H2,1H3;7-9,15H,2-6,10-11,16H2,1H3;3-5H,2H2,1H3;7-8H,1-6H2;1-2H3
InChIKeyJAXKUNSLQHVMTN-UHFFFAOYSA-N
MW1395.55 g/mol
LogP9.64
Rot. Bonds16

About 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine

1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine (PubChem CID 158863303) has the molecular formula C70H98BrF2N15O8 and a molecular weight of 1395.55 g/mol. Its IUPAC name is 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Name1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine
PubChem CID158863303
Molecular FormulaC70H98BrF2N15O8
Molecular Weight1395.55 g/mol
Exact Mass1393.69
IUPAC Name1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine
SMILESC1CN(C2COC2)CCN1.CC.CCc1cc(Br)cc([N+](=O)[O-])c1.CCc1cc(N)cc(N2CCN(C3COC3)CC2)c1.CCc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.CCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1
InChIInChI=1S/C23H26F2N6O.C15H21N3O3.C15H23N3O.C8H8BrNO2.C7H14N2O.C2H6/c1-2-16-7-19(12-20(8-16)29-3-5-30(6-4-29)22-13-32-14-22)27-23-26-15-31(28-23)21-10-17(24)9-18(25)11-21;1-2-12-7-13(9-14(8-12)18(19)20)16-3-5-17(6-4-16)15-10-21-11-15;1-2-12-7-13(16)9-14(8-12)17-3-5-18(6-4-17)15-10-19-11-15;1-2-6-3-7(9)5-8(4-6)10(11)12;1-3-9(4-2-8-1)7-5-10-6-7;1-2/h7-12,15,22H,2-6,13-14H2,1H3,(H,27,28);7-9,15H,2-6,10-11H2,1H3;7-9,15H,2-6,10-11,16H2,1H3;3-5H,2H2,1H3;7-8H,1-6H2;1-2H3
InChIKeyJAXKUNSLQHVMTN-UHFFFAOYSA-N
XLogP9.64
TPSA226.67 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.55
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine?
The IUPAC name of 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine (CID 158863303) is 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine.
What is the SMILES notation for 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine?
The canonical SMILES for 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine is C1CN(C2COC2)CCN1.CC.CCc1cc(Br)cc([N+](=O)[O-])c1.CCc1cc(N)cc(N2CCN(C3COC3)CC2)c1.CCc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.CCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.
What is the InChIKey of 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine?
The InChIKey is JAXKUNSLQHVMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O.C15H21N3O3.C15H23N3O.C8H8BrNO2.C7H14N2O.C2H6/c1-2-16-7-19(12-20(8-16)29-3-5-30(6-4-29)22-13-32-14-22)27-23-26-15-31(28-23)21-10-17(24)9-18(25)11-21;1-2-12-7-13(9-14(8-12)18(19)20)16-3-5-17(6-4-16)15-10-21-11-15;1-2-12-7-13(16)9-14(8-12)17-3-5-18(6-4-17)15-10-19-11-15;1-2-6-3-7(9)5-8(4-6)10(11)12;1-3-9(4-2-8-1)7-5-10-6-7;1-2/h7-12,15,22H,2-6,13-14H2,1H3,(H,27,28);7-9,15H,2-6,10-11H2,1H3;7-9,15H,2-6,10-11,16H2,1H3;3-5H,2H2,1H3;7-8H,1-6H2;1-2H3.
What are the key properties of 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine?
1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine has a molecular weight of 1395.55 g/mol, XLogP of 9.64, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 158863303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).