1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate

C69H72Br4Cl4F4N24O30P6 — CID 163873891

About 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate

1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate (PubChem CID 163873891) has the molecular formula C69H72Br4Cl4F4N24O30P6 and a molecular weight of 2440.74 g/mol. Its IUPAC name is 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
• PubChem CID: 163873891
• Molecular Formula: C69H72Br4Cl4F4N24O30P6
• Molecular Weight: 2440.74 g/mol
• Exact Mass: 2433.87
• IUPAC Name: 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
• SMILES: Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Cl)c(F)c1
• InChI: InChI=1S/C12H13BrClN4O5P.C12H13BrFN4O5P.C12H13ClFN4O5P.C11H11BrClN4O5P.C11H11BrFN4O5P.C11H11ClFN4O5P/c3*1-6-3-4-9(8(14)5-6)15-12(19)10-11(13)17-18(16-10)7(2)23-24(20,21)22;3*1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22-23(19,20)21/h3*3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);3*2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
• InChIKey: PNEWMXBZWJCQBJ-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 759.42 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.74
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?

The IUPAC name of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate (CID 163873891) is 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate is Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(C(C)OP(=O)(O)O)nc2Cl)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Br)c(F)c1.Cc1ccc(NC(=O)c2nn(COP(=O)(O)O)nc2Cl)c(F)c1.

What is the InChIKey of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?

The InChIKey is PNEWMXBZWJCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN4O5P.C12H13BrFN4O5P.C12H13ClFN4O5P.C11H11BrClN4O5P.C11H11BrFN4O5P.C11H11ClFN4O5P/c3*1-6-3-4-9(8(14)5-6)15-12(19)10-11(13)17-18(16-10)7(2)23-24(20,21)22;3*1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22-23(19,20)21/h3*3-5,7H,1-2H3,(H,15,19)(H2,20,21,22);3*2-4H,5H2,1H3,(H,14,18)(H2,19,20,21).

What are the key properties of 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate?

1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate has a molecular weight of 2440.74 g/mol, XLogP of 13.34, 30 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate;1-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate;[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163873891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).