4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole

C20H14BrN3O — CID 174933941

IUPAC4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole
SMILESBrc1cccc(-c2n[nH]nc2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C20H14BrN3O/c21-16-6-4-5-15(13-16)20-19(22-24-23-20)14-9-11-18(12-10-14)25-17-7-2-1-3-8-17/h1-13H,(H,22,23,24)
InChIKeyGKOFAVPXJJMNDO-UHFFFAOYSA-N
MW392.26 g/mol
LogP5.69
Rot. Bonds4

About 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole

4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole (PubChem CID 174933941) has the molecular formula C20H14BrN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole
PubChem CID174933941
Molecular FormulaC20H14BrN3O
Molecular Weight392.26 g/mol
Exact Mass391.03
IUPAC Name4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole
SMILESBrc1cccc(-c2n[nH]nc2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C20H14BrN3O/c21-16-6-4-5-15(13-16)20-19(22-24-23-20)14-9-11-18(12-10-14)25-17-7-2-1-3-8-17/h1-13H,(H,22,23,24)
InChIKeyGKOFAVPXJJMNDO-UHFFFAOYSA-N
XLogP5.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 16216595
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
4-(4-methoxyphenyl)-5-phenyl-2H-triazole
CID 102244181
4-(3-fluorophenyl)-5-(4-methoxyphenyl)-2H-triazole
CID 59983928
5-[3-bromo-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477524
5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477799
5-[3-bromo-5-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478005
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478006
5-[3-[(4-bromo-2-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479517
5-[3-[(4-bromo-2,6-difluorophenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479567
4-(3-Bromophenyl)-5-(4-methoxyphenyl)-2-propan-2-yltriazole
CID 57578978
4-(4-Phenoxyphenyl)-5-phenyl-2-propan-2-yltriazole
CID 57578988

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole?
The IUPAC name of 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole (CID 174933941) is 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole is Brc1cccc(-c2n[nH]nc2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole?
The InChIKey is GKOFAVPXJJMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O/c21-16-6-4-5-15(13-16)20-19(22-24-23-20)14-9-11-18(12-10-14)25-17-7-2-1-3-8-17/h1-13H,(H,22,23,24).
What are the key properties of 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole?
4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole has a molecular weight of 392.26 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-(4-phenoxyphenyl)-2H-triazole is sourced from PubChem (CID 174933941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).