5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C14H11ClF3N3O — CID 129090435

IUPAC5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESC#CCn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O
InChIInChI=1S/C14H11ClF3N3O/c1-2-8-21-13(22)20(9-7-14(16,17)18)12(19-21)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2
InChIKeyLYYQNCCTBCMFTO-UHFFFAOYSA-N
MW329.71 g/mol
LogP2.95
Rot. Bonds4

About 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 129090435) has the molecular formula C14H11ClF3N3O and a molecular weight of 329.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID129090435
Molecular FormulaC14H11ClF3N3O
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Name5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESC#CCn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O
InChIInChI=1S/C14H11ClF3N3O/c1-2-8-21-13(22)20(9-7-14(16,17)18)12(19-21)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2
InChIKeyLYYQNCCTBCMFTO-UHFFFAOYSA-N
XLogP2.95
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 129090435) is 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is C#CCn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is LYYQNCCTBCMFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O/c1-2-8-21-13(22)20(9-7-14(16,17)18)12(19-21)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2.
What are the key properties of 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 329.71 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-prop-2-ynyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 129090435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).