(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one

C14H13F3N4O — CID 143932648

IUPAC(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccccc1)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N4O/c1-20(2)8-11(12(22)10-6-4-3-5-7-10)21-9-18-13(19-21)14(15,16)17/h3-9H,1-2H3/b11-8-
InChIKeyZVQXERRZMGDNNA-FLIBITNWSA-N
MW310.28 g/mol
LogP2.54
Rot. Bonds4

About (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one

(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 143932648) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
PubChem CID143932648
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccccc1)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N4O/c1-20(2)8-11(12(22)10-6-4-3-5-7-10)21-9-18-13(19-21)14(15,16)17/h3-9H,1-2H3/b11-8-
InChIKeyZVQXERRZMGDNNA-FLIBITNWSA-N
XLogP2.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 143932648) is (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccccc1)n1cnc(C(F)(F)F)n1.
What is the InChIKey of (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
The InChIKey is ZVQXERRZMGDNNA-FLIBITNWSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-20(2)8-11(12(22)10-6-4-3-5-7-10)21-9-18-13(19-21)14(15,16)17/h3-9H,1-2H3/b11-8-.
What are the key properties of (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?
(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 310.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 143932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).