4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole

C13H13BrClN3 — CID 81288635

IUPAC4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
SMILESCCc1cc(Br)ccc1-n1c(Cl)nnc1C1CC1
InChIInChI=1S/C13H13BrClN3/c1-2-8-7-10(14)5-6-11(8)18-12(9-3-4-9)16-17-13(18)15/h5-7,9H,2-4H2,1H3
InChIKeyVSXGGKSFFMPFND-UHFFFAOYSA-N
MW326.63 g/mol
LogP4.12
Rot. Bonds3

About 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole

4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole (PubChem CID 81288635) has the molecular formula C13H13BrClN3 and a molecular weight of 326.63 g/mol. Its IUPAC name is 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
PubChem CID81288635
Molecular FormulaC13H13BrClN3
Molecular Weight326.63 g/mol
Exact Mass325.00
IUPAC Name4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
SMILESCCc1cc(Br)ccc1-n1c(Cl)nnc1C1CC1
InChIInChI=1S/C13H13BrClN3/c1-2-8-7-10(14)5-6-11(8)18-12(9-3-4-9)16-17-13(18)15/h5-7,9H,2-4H2,1H3
InChIKeyVSXGGKSFFMPFND-UHFFFAOYSA-N
XLogP4.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
The IUPAC name of 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole (CID 81288635) is 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole is CCc1cc(Br)ccc1-n1c(Cl)nnc1C1CC1.
What is the InChIKey of 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
The InChIKey is VSXGGKSFFMPFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c1-2-8-7-10(14)5-6-11(8)18-12(9-3-4-9)16-17-13(18)15/h5-7,9H,2-4H2,1H3.
What are the key properties of 4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole?
4-(4-bromo-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole has a molecular weight of 326.63 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-2-ethylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 81288635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).