4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole

C13H15BrClN3 — CID 107579551

IUPAC4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCc1cc(Br)cc(-n2c(Cl)nnc2C(C)(C)C)c1
InChIInChI=1S/C13H15BrClN3/c1-8-5-9(14)7-10(6-8)18-11(13(2,3)4)16-17-12(18)15/h5-7H,1-4H3
InChIKeyFHUYEOAEHUMMCP-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.29
Rot. Bonds1

About 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole

4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole (PubChem CID 107579551) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
PubChem CID107579551
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCc1cc(Br)cc(-n2c(Cl)nnc2C(C)(C)C)c1
InChIInChI=1S/C13H15BrClN3/c1-8-5-9(14)7-10(6-8)18-11(13(2,3)4)16-17-12(18)15/h5-7H,1-4H3
InChIKeyFHUYEOAEHUMMCP-UHFFFAOYSA-N
XLogP4.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The IUPAC name of 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole (CID 107579551) is 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole.
What is the SMILES notation for 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The canonical SMILES for 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole is Cc1cc(Br)cc(-n2c(Cl)nnc2C(C)(C)C)c1.
What is the InChIKey of 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The InChIKey is FHUYEOAEHUMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-8-5-9(14)7-10(6-8)18-11(13(2,3)4)16-17-12(18)15/h5-7H,1-4H3.
What are the key properties of 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole has a molecular weight of 328.64 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole is sourced from PubChem (CID 107579551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).