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

C14H17BrClN3 — CID 81289195

IUPAC4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCCc1cc(Br)ccc1-n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C14H17BrClN3/c1-5-9-8-10(15)6-7-11(9)19-12(14(2,3)4)17-18-13(19)16/h6-8H,5H2,1-4H3
InChIKeyLPVWITZMEGTHPR-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.54
Rot. Bonds2

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

4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole (PubChem CID 81289195) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
PubChem CID81289195
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCCc1cc(Br)ccc1-n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C14H17BrClN3/c1-5-9-8-10(15)6-7-11(9)19-12(14(2,3)4)17-18-13(19)16/h6-8H,5H2,1-4H3
InChIKeyLPVWITZMEGTHPR-UHFFFAOYSA-N
XLogP4.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The IUPAC name of 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole (CID 81289195) is 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole.
What is the SMILES notation for 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The canonical SMILES for 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole is CCc1cc(Br)ccc1-n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The InChIKey is LPVWITZMEGTHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-5-9-8-10(15)6-7-11(9)19-12(14(2,3)4)17-18-13(19)16/h6-8H,5H2,1-4H3.
What are the key properties of 4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
4-(4-bromo-2-ethylphenyl)-3-tert-butyl-5-chloro-1,2,4-triazole has a molecular weight of 342.67 g/mol, XLogP of 4.54, 2 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-tert-butyl-5-chloro-1,2,4-triazole is sourced from PubChem (CID 81289195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).