2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate

C21H20Br2F2N4O2 — CID 170665265

IUPAC2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C21H20Br2F2N4O2/c1-21(2,3)26-20(30)31-9-8-29-18(14-6-4-12(22)10-16(14)24)27-28-19(29)15-7-5-13(23)11-17(15)25/h4-7,10-11H,8-9H2,1-3H3,(H,26,30)
InChIKeyXCXGNACSWPXGTF-UHFFFAOYSA-N
MW558.22 g/mol
LogP5.94
Rot. Bonds5

About 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate

2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate (PubChem CID 170665265) has the molecular formula C21H20Br2F2N4O2 and a molecular weight of 558.22 g/mol. Its IUPAC name is 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate
PubChem CID170665265
Molecular FormulaC21H20Br2F2N4O2
Molecular Weight558.22 g/mol
Exact Mass555.99
IUPAC Name2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F
InChIInChI=1S/C21H20Br2F2N4O2/c1-21(2,3)26-20(30)31-9-8-29-18(14-6-4-12(22)10-16(14)24)27-28-19(29)15-7-5-13(23)11-17(15)25/h4-7,10-11H,8-9H2,1-3H3,(H,26,30)
InChIKeyXCXGNACSWPXGTF-UHFFFAOYSA-N
XLogP5.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.22
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate (CID 170665265) is 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCn1c(-c2ccc(Br)cc2F)nnc1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate?
The InChIKey is XCXGNACSWPXGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2F2N4O2/c1-21(2,3)26-20(30)31-9-8-29-18(14-6-4-12(22)10-16(14)24)27-28-19(29)15-7-5-13(23)11-17(15)25/h4-7,10-11H,8-9H2,1-3H3,(H,26,30).
What are the key properties of 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate?
2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate has a molecular weight of 558.22 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-bromo-2-fluorophenyl)-1,2,4-triazol-4-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 170665265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).