3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole

C12H14BrN3 — CID 115395668

IUPAC3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3/c1-9(2)7-16-8-14-15-12(16)10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyFTRSDSRNWJOSAK-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.36
Rot. Bonds3

About 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115395668) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115395668
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3/c1-9(2)7-16-8-14-15-12(16)10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyFTRSDSRNWJOSAK-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115395668) is 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is FTRSDSRNWJOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-9(2)7-16-8-14-15-12(16)10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 280.17 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115395668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).