3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole

C20H12BrF2N3 — CID 135227750

IUPAC3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-c2nnc(-c3cccc(Br)c3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H12BrF2N3/c21-15-3-1-2-14(12-15)20-25-24-19(13-4-6-16(22)7-5-13)26(20)18-10-8-17(23)9-11-18/h1-12H
InChIKeyAWOJORACYZKWDV-UHFFFAOYSA-N
MW412.24 g/mol
LogP5.64
Rot. Bonds3

About 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole

3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole (PubChem CID 135227750) has the molecular formula C20H12BrF2N3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole
PubChem CID135227750
Molecular FormulaC20H12BrF2N3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole
SMILESFc1ccc(-c2nnc(-c3cccc(Br)c3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H12BrF2N3/c21-15-3-1-2-14(12-15)20-25-24-19(13-4-6-16(22)7-5-13)26(20)18-10-8-17(23)9-11-18/h1-12H
InChIKeyAWOJORACYZKWDV-UHFFFAOYSA-N
XLogP5.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
4-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-4-yl]-N,N-diphenylaniline
CID 102388194
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
3-(3-bromophenyl)-1-(4-fluorophenyl)pyrazol-4-amine
CID 83222297
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126109144
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
3-(4-fluorophenyl)-4-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58068634
3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2482368
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7212038
5-(3-bromophenyl)-1,2-diphenylbenzimidazole
CID 122424996

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole (CID 135227750) is 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole is Fc1ccc(-c2nnc(-c3cccc(Br)c3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is AWOJORACYZKWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF2N3/c21-15-3-1-2-14(12-15)20-25-24-19(13-4-6-16(22)7-5-13)26(20)18-10-8-17(23)9-11-18/h1-12H.
What are the key properties of 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole?
3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 412.24 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 135227750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).