5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole

C16H13BrFN3O — CID 166068450

IUPAC5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Cn2nnc(-c3ccc(F)cc3)c2Br)cc1
InChIInChI=1S/C16H13BrFN3O/c1-22-14-8-2-11(3-9-14)10-21-16(17)15(19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyDQXBRJOICFDDEQ-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.90
Rot. Bonds4

About 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole

5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole (PubChem CID 166068450) has the molecular formula C16H13BrFN3O and a molecular weight of 362.20 g/mol. Its IUPAC name is 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
PubChem CID166068450
Molecular FormulaC16H13BrFN3O
Molecular Weight362.20 g/mol
Exact Mass361.02
IUPAC Name5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Cn2nnc(-c3ccc(F)cc3)c2Br)cc1
InChIInChI=1S/C16H13BrFN3O/c1-22-14-8-2-11(3-9-14)10-21-16(17)15(19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyDQXBRJOICFDDEQ-UHFFFAOYSA-N
XLogP3.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)triazol-4-yl]methanol
CID 94943302
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
1-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)sulfanylmethyl]tetrazole
CID 42691330
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
CID 18369387
5-bromo-1-[(4-fluorophenyl)methyl]-4-methoxypyrazole
CID 117232705
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
CID 17025024
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
5-[4-(difluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 154721135

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole?
The IUPAC name of 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole (CID 166068450) is 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole?
The canonical SMILES for 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole is COc1ccc(Cn2nnc(-c3ccc(F)cc3)c2Br)cc1.
What is the InChIKey of 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole?
The InChIKey is DQXBRJOICFDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O/c1-22-14-8-2-11(3-9-14)10-21-16(17)15(19-20-21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole?
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole has a molecular weight of 362.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 166068450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).