3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole

C21H14BrClFN3 — CID 19615601

IUPAC3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESFc1cccc(Cl)c1Cn1c(-c2ccccc2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C21H14BrClFN3/c22-16-9-4-8-15(12-16)21-26-25-20(14-6-2-1-3-7-14)27(21)13-17-18(23)10-5-11-19(17)24/h1-12H,13H2
InChIKeyPLQCUUTWOLZFOP-UHFFFAOYSA-N
MW442.72 g/mol
LogP6.22
Rot. Bonds4

About 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole

3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole (PubChem CID 19615601) has the molecular formula C21H14BrClFN3 and a molecular weight of 442.72 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole
PubChem CID19615601
Molecular FormulaC21H14BrClFN3
Molecular Weight442.72 g/mol
Exact Mass441.00
IUPAC Name3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESFc1cccc(Cl)c1Cn1c(-c2ccccc2)nnc1-c1cccc(Br)c1
InChIInChI=1S/C21H14BrClFN3/c22-16-9-4-8-15(12-16)21-26-25-20(14-6-2-1-3-7-14)27(21)13-17-18(23)10-5-11-19(17)24/h1-12H,13H2
InChIKeyPLQCUUTWOLZFOP-UHFFFAOYSA-N
XLogP6.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole (CID 19615601) is 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole is Fc1cccc(Cl)c1Cn1c(-c2ccccc2)nnc1-c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole?
The InChIKey is PLQCUUTWOLZFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN3/c22-16-9-4-8-15(12-16)21-26-25-20(14-6-2-1-3-7-14)27(21)13-17-18(23)10-5-11-19(17)24/h1-12H,13H2.
What are the key properties of 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole?
3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole has a molecular weight of 442.72 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 19615601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).