3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole

C14H9BrClN3 — CID 107989225

IUPAC3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
SMILESClc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1Br
InChIInChI=1S/C14H9BrClN3/c15-11-8-10(6-7-12(11)16)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,(H,17,18,19)
InChIKeyHCAINNVQGBZPGC-UHFFFAOYSA-N
MW334.60 g/mol
LogP4.55
Rot. Bonds2

About 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole

3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole (PubChem CID 107989225) has the molecular formula C14H9BrClN3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
PubChem CID107989225
Molecular FormulaC14H9BrClN3
Molecular Weight334.60 g/mol
Exact Mass332.97
IUPAC Name3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
SMILESClc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1Br
InChIInChI=1S/C14H9BrClN3/c15-11-8-10(6-7-12(11)16)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,(H,17,18,19)
InChIKeyHCAINNVQGBZPGC-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
2-(3-bromo-4-chlorophenyl)-4-chloro-6-phenylpyrimidine
CID 115565748
3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
CID 107989217
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
6-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoxaline
CID 62873862
2-[3-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115568502
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
3-(4-bromophenyl)-5-(4-chlorophenyl)-1H-1,2,4-triazole
CID 141477531
2-bromo-1-chloro-4-(3-phenylphenyl)benzene
CID 178064983
4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61354596
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 61352383

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole (CID 107989225) is 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole is Clc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole?
The InChIKey is HCAINNVQGBZPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3/c15-11-8-10(6-7-12(11)16)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,(H,17,18,19).
What are the key properties of 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole?
3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole has a molecular weight of 334.60 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 107989225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).