1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine

C80H102BrF2N21O10 — CID 158482789

IUPAC1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3ccnc(F)c3)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3ccnc(F)c3)n2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H28FN7O2.C18H20FN7.C16H23N3O4.C16H25N3O2.C7H6BrNO2/c1-16-11-17(27-21-26-15-31(28-21)18-5-6-25-20(24)14-18)13-19(12-16)29-7-9-30(10-8-29)22(32)33-23(2,3)4;1-13-8-14(10-16(9-13)25-6-4-20-5-7-25)23-18-22-12-26(24-18)15-2-3-21-17(19)11-15;1-12-9-13(11-14(10-12)19(21)22)17-5-7-18(8-6-17)15(20)23-16(2,3)4;1-12-9-13(17)11-14(10-12)18-5-7-19(8-6-18)15(20)21-16(2,3)4;1-5-2-6(8)4-7(3-5)9(10)11/h5-6,11-15H,7-10H2,1-4H3,(H,27,28);2-3,8-12,20H,4-7H2,1H3,(H,23,24);9-11H,5-8H2,1-4H3;9-11H,5-8,17H2,1-4H3;2-4H,1H3
InChIKeyHHSMZCDOQCFLRA-UHFFFAOYSA-N
MW1635.73 g/mol
LogP14.43
Rot. Bonds12

About 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine

1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine (PubChem CID 158482789) has the molecular formula C80H102BrF2N21O10 and a molecular weight of 1635.73 g/mol. Its IUPAC name is 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine
PubChem CID158482789
Molecular FormulaC80H102BrF2N21O10
Molecular Weight1635.73 g/mol
Exact Mass1633.73
IUPAC Name1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3ccnc(F)c3)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3ccnc(F)c3)n2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H28FN7O2.C18H20FN7.C16H23N3O4.C16H25N3O2.C7H6BrNO2/c1-16-11-17(27-21-26-15-31(28-21)18-5-6-25-20(24)14-18)13-19(12-16)29-7-9-30(10-8-29)22(32)33-23(2,3)4;1-13-8-14(10-16(9-13)25-6-4-20-5-7-25)23-18-22-12-26(24-18)15-2-3-21-17(19)11-15;1-12-9-13(11-14(10-12)19(21)22)17-5-7-18(8-6-17)15(20)23-16(2,3)4;1-12-9-13(17)11-14(10-12)18-5-7-19(8-6-18)15(20)21-16(2,3)4;1-5-2-6(8)4-7(3-5)9(10)11/h5-6,11-15H,7-10H2,1-4H3,(H,27,28);2-3,8-12,20H,4-7H2,1H3,(H,23,24);9-11H,5-8H2,1-4H3;9-11H,5-8,17H2,1-4H3;2-4H,1H3
InChIKeyHHSMZCDOQCFLRA-UHFFFAOYSA-N
XLogP14.43
TPSA337.17 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001635.73
LogP ≤ 514.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 158465955
3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid
CID 161024114
tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-fluoro-3-methyl-5-nitrobenzene;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine
CID 161352327

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine (CID 158482789) is 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine is Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3ccnc(F)c3)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(Nc2ncn(-c3ccnc(F)c3)n2)cc(N2CCNCC2)c1.
What is the InChIKey of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is HHSMZCDOQCFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2.C18H20FN7.C16H23N3O4.C16H25N3O2.C7H6BrNO2/c1-16-11-17(27-21-26-15-31(28-21)18-5-6-25-20(24)14-18)13-19(12-16)29-7-9-30(10-8-29)22(32)33-23(2,3)4;1-13-8-14(10-16(9-13)25-6-4-20-5-7-25)23-18-22-12-26(24-18)15-2-3-21-17(19)11-15;1-12-9-13(11-14(10-12)19(21)22)17-5-7-18(8-6-17)15(20)23-16(2,3)4;1-12-9-13(17)11-14(10-12)18-5-7-19(8-6-18)15(20)21-16(2,3)4;1-5-2-6(8)4-7(3-5)9(10)11/h5-6,11-15H,7-10H2,1-4H3,(H,27,28);2-3,8-12,20H,4-7H2,1H3,(H,23,24);9-11H,5-8H2,1-4H3;9-11H,5-8,17H2,1-4H3;2-4H,1H3.
What are the key properties of 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine?
1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 1635.73 g/mol, XLogP of 14.43, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 158482789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).