1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol

C46H43BrF6N8O4S2 — CID 160892960

About 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol

1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol (PubChem CID 160892960) has the molecular formula C46H43BrF6N8O4S2 and a molecular weight of 1029.93 g/mol. Its IUPAC name is 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol
• PubChem CID: 160892960
• Molecular Formula: C46H43BrF6N8O4S2
• Molecular Weight: 1029.93 g/mol
• Exact Mass: 1028.19
• IUPAC Name: 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol
• SMILES: CCCBr.CCCOc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)cs3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(O)c1
• InChI: InChI=1S/C23H21F3N4O2S.C20H15F3N4O2S.C3H7Br/c1-3-11-31-19-6-4-5-16(12-19)13-30-15(2)27-21(29-30)22-28-20(14-33-22)17-7-9-18(10-8-17)32-23(24,25)26;1-12-24-18(26-27(12)10-13-3-2-4-15(28)9-13)19-25-17(11-30-19)14-5-7-16(8-6-14)29-20(21,22)23;1-2-3-4/h4-10,12,14H,3,11,13H2,1-2H3;2-9,11,28H,10H2,1H3;2-3H2,1H3
• InChIKey: SOMXPHOARUXAFR-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 135.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.93
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?

The IUPAC name of 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol (CID 160892960) is 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol.

What is the SMILES notation for 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?

The canonical SMILES for 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol is CCCBr.CCCOc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)cs3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(O)c1.

What is the InChIKey of 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?

The InChIKey is SOMXPHOARUXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S.C20H15F3N4O2S.C3H7Br/c1-3-11-31-19-6-4-5-16(12-19)13-30-15(2)27-21(29-30)22-28-20(14-33-22)17-7-9-18(10-8-17)32-23(24,25)26;1-12-24-18(26-27(12)10-13-3-2-4-15(28)9-13)19-25-17(11-30-19)14-5-7-16(8-6-14)29-20(21,22)23;1-2-3-4/h4-10,12,14H,3,11,13H2,1-2H3;2-9,11,28H,10H2,1H3;2-3H2,1H3.

What are the key properties of 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?

1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol has a molecular weight of 1029.93 g/mol, XLogP of 12.93, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropane;2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol is sourced from PubChem (CID 160892960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).