3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole

C11H11BrClN3 — CID 107944046

IUPAC3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H11BrClN3/c1-7(2)16-6-14-15-11(16)8-3-9(12)5-10(13)4-8/h3-7H,1-2H3
InChIKeyBYCHKWPBNRZHQR-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.94
Rot. Bonds2

About 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole

3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 107944046) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID107944046
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H11BrClN3/c1-7(2)16-6-14-15-11(16)8-3-9(12)5-10(13)4-8/h3-7H,1-2H3
InChIKeyBYCHKWPBNRZHQR-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole (CID 107944046) is 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1-c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is BYCHKWPBNRZHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3/c1-7(2)16-6-14-15-11(16)8-3-9(12)5-10(13)4-8/h3-7H,1-2H3.
What are the key properties of 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole?
3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 300.59 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 107944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).