5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole

C16H21BrN4 — CID 79459562

IUPAC5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC1(c2ccccc2Br)CNC1
InChIInChI=1S/C16H21BrN4/c1-12(2)8-21-15(19-11-20-21)7-16(9-18-10-16)13-5-3-4-6-14(13)17/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyWADRWALGKSQLEE-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.78
Rot. Bonds5

About 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole

5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 79459562) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID79459562
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC1(c2ccccc2Br)CNC1
InChIInChI=1S/C16H21BrN4/c1-12(2)8-21-15(19-11-20-21)7-16(9-18-10-16)13-5-3-4-6-14(13)17/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyWADRWALGKSQLEE-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole (CID 79459562) is 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1CC1(c2ccccc2Br)CNC1.
What is the InChIKey of 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is WADRWALGKSQLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-12(2)8-21-15(19-11-20-21)7-16(9-18-10-16)13-5-3-4-6-14(13)17/h3-6,11-12,18H,7-10H2,1-2H3.
What are the key properties of 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole?
5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 349.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-bromophenyl)azetidin-3-yl]methyl]-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 79459562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).