3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide

C13H7BrF6N4O — CID 123148112

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
SMILESNC(=O)C(Br)=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H7BrF6N4O/c14-9(10(21)25)4-24-5-22-11(23-24)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-5H,(H2,21,25)
InChIKeyHBVDYJJWHRUQMW-UHFFFAOYSA-N
MW429.12 g/mol
LogP3.66
Rot. Bonds3

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide (PubChem CID 123148112) has the molecular formula C13H7BrF6N4O and a molecular weight of 429.12 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
PubChem CID123148112
Molecular FormulaC13H7BrF6N4O
Molecular Weight429.12 g/mol
Exact Mass427.97
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
SMILESNC(=O)C(Br)=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H7BrF6N4O/c14-9(10(21)25)4-24-5-22-11(23-24)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-5H,(H2,21,25)
InChIKeyHBVDYJJWHRUQMW-UHFFFAOYSA-N
XLogP3.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide (CID 123148112) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide is NC(=O)C(Br)=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
The InChIKey is HBVDYJJWHRUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF6N4O/c14-9(10(21)25)4-24-5-22-11(23-24)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-5H,(H2,21,25).
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide has a molecular weight of 429.12 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide is sourced from PubChem (CID 123148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).