5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline

C20H21Br2FN4 — CID 170665262

IUPAC5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline
SMILESCC(C)Nc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2F)n1C(C)C
InChIInChI=1S/C20H21Br2FN4/c1-11(2)24-18-10-14(22)6-8-16(18)20-26-25-19(27(20)12(3)4)15-7-5-13(21)9-17(15)23/h5-12,24H,1-4H3
InChIKeyQZYGECQWGVKWQT-UHFFFAOYSA-N
MW496.22 g/mol
LogP6.68
Rot. Bonds5

About 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline

5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline (PubChem CID 170665262) has the molecular formula C20H21Br2FN4 and a molecular weight of 496.22 g/mol. Its IUPAC name is 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline
PubChem CID170665262
Molecular FormulaC20H21Br2FN4
Molecular Weight496.22 g/mol
Exact Mass494.01
IUPAC Name5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline
SMILESCC(C)Nc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2F)n1C(C)C
InChIInChI=1S/C20H21Br2FN4/c1-11(2)24-18-10-14(22)6-8-16(18)20-26-25-19(27(20)12(3)4)15-7-5-13(21)9-17(15)23/h5-12,24H,1-4H3
InChIKeyQZYGECQWGVKWQT-UHFFFAOYSA-N
XLogP6.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.22
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline?
The IUPAC name of 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline (CID 170665262) is 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline.
What is the SMILES notation for 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline?
The canonical SMILES for 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline is CC(C)Nc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2F)n1C(C)C.
What is the InChIKey of 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline?
The InChIKey is QZYGECQWGVKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2FN4/c1-11(2)24-18-10-14(22)6-8-16(18)20-26-25-19(27(20)12(3)4)15-7-5-13(21)9-17(15)23/h5-12,24H,1-4H3.
What are the key properties of 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline?
5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline has a molecular weight of 496.22 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-(4-bromo-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-N-propan-2-ylaniline is sourced from PubChem (CID 170665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).