(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile

C15H13F3N4O — CID 53386182

IUPAC(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C#N)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N4O/c1-10(2)23-13-7-11(6-12(8-13)15(16,17)18)14-20-9-22(21-14)5-3-4-19/h3,5-10H,1-2H3/b5-3-
InChIKeyJHMSGCFEHJENGG-HYXAFXHYSA-N
MW322.29 g/mol
LogP3.75
Rot. Bonds4

About (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile

(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile (PubChem CID 53386182) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile
PubChem CID53386182
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C#N)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N4O/c1-10(2)23-13-7-11(6-12(8-13)15(16,17)18)14-20-9-22(21-14)5-3-4-19/h3,5-10H,1-2H3/b5-3-
InChIKeyJHMSGCFEHJENGG-HYXAFXHYSA-N
XLogP3.75
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile (CID 53386182) is (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile is CC(C)Oc1cc(-c2ncn(/C=C\C#N)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile?
The InChIKey is JHMSGCFEHJENGG-HYXAFXHYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-10(2)23-13-7-11(6-12(8-13)15(16,17)18)14-20-9-22(21-14)5-3-4-19/h3,5-10H,1-2H3/b5-3-.
What are the key properties of (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile?
(Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile has a molecular weight of 322.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enenitrile is sourced from PubChem (CID 53386182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).