1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one

C12H7ClF3N3O — CID 118280136

IUPAC1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C12H7ClF3N3O/c1-2-10(20)8-5-7(13)3-4-9(8)19-6-11(17-18-19)12(14,15)16/h2-6H,1H2
InChIKeyMKBLJICRUOMOTF-UHFFFAOYSA-N
MW301.66 g/mol
LogP3.31
Rot. Bonds3

About 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one

1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one (PubChem CID 118280136) has the molecular formula C12H7ClF3N3O and a molecular weight of 301.66 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one
PubChem CID118280136
Molecular FormulaC12H7ClF3N3O
Molecular Weight301.66 g/mol
Exact Mass301.02
IUPAC Name1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C12H7ClF3N3O/c1-2-10(20)8-5-7(13)3-4-9(8)19-6-11(17-18-19)12(14,15)16/h2-6H,1H2
InChIKeyMKBLJICRUOMOTF-UHFFFAOYSA-N
XLogP3.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one (CID 118280136) is 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one is C=CC(=O)c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is MKBLJICRUOMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O/c1-2-10(20)8-5-7(13)3-4-9(8)19-6-11(17-18-19)12(14,15)16/h2-6H,1H2.
What are the key properties of 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one?
1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 301.66 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 118280136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).