2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C13H13BrClFN4O — CID 90370660

IUPAC2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1nc(Br)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13BrClFN4O/c1-7(2)17-11(21)6-20-12(18-13(14)19-20)8-3-4-10(16)9(15)5-8/h3-5,7H,6H2,1-2H3,(H,17,21)
InChIKeyAFKFIQIHAODDKX-UHFFFAOYSA-N
MW375.63 g/mol
LogP3.02
Rot. Bonds4

About 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370660) has the molecular formula C13H13BrClFN4O and a molecular weight of 375.63 g/mol. Its IUPAC name is 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370660
Molecular FormulaC13H13BrClFN4O
Molecular Weight375.63 g/mol
Exact Mass373.99
IUPAC Name2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1nc(Br)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13BrClFN4O/c1-7(2)17-11(21)6-20-12(18-13(14)19-20)8-3-4-10(16)9(15)5-8/h3-5,7H,6H2,1-2H3,(H,17,21)
InChIKeyAFKFIQIHAODDKX-UHFFFAOYSA-N
XLogP3.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370660) is 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1nc(Br)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is AFKFIQIHAODDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN4O/c1-7(2)17-11(21)6-20-12(18-13(14)19-20)8-3-4-10(16)9(15)5-8/h3-5,7H,6H2,1-2H3,(H,17,21).
What are the key properties of 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 375.63 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).