4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole

C15H13BrFN3 — CID 70964279

IUPAC4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole
SMILESFc1cc(-c2cn(CC3=CCCC=C3)nn2)ccc1Br
InChIInChI=1S/C15H13BrFN3/c16-13-7-6-12(8-14(13)17)15-10-20(19-18-15)9-11-4-2-1-3-5-11/h2,4-8,10H,1,3,9H2
InChIKeyBMSRBXXEBGUVLK-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.12
Rot. Bonds3

About 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole

4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole (PubChem CID 70964279) has the molecular formula C15H13BrFN3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole
PubChem CID70964279
Molecular FormulaC15H13BrFN3
Molecular Weight334.19 g/mol
Exact Mass333.03
IUPAC Name4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole
SMILESFc1cc(-c2cn(CC3=CCCC=C3)nn2)ccc1Br
InChIInChI=1S/C15H13BrFN3/c16-13-7-6-12(8-14(13)17)15-10-20(19-18-15)9-11-4-2-1-3-5-11/h2,4-8,10H,1,3,9H2
InChIKeyBMSRBXXEBGUVLK-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole?
The IUPAC name of 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole (CID 70964279) is 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole.
What is the SMILES notation for 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole?
The canonical SMILES for 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole is Fc1cc(-c2cn(CC3=CCCC=C3)nn2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole?
The InChIKey is BMSRBXXEBGUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3/c16-13-7-6-12(8-14(13)17)15-10-20(19-18-15)9-11-4-2-1-3-5-11/h2,4-8,10H,1,3,9H2.
What are the key properties of 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole?
4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole has a molecular weight of 334.19 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenyl)-1-(cyclohexa-1,5-dien-1-ylmethyl)triazole is sourced from PubChem (CID 70964279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).