3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

C15H15F3N4O3 — CID 36580401

IUPAC3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESC=CCc1cc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C15H15F3N4O3/c1-4-5-8-6-9(7-10(24-2)11(8)25-3)12(23)19-14-20-13(21-22-14)15(16,17)18/h4,6-7H,1,5H2,2-3H3,(H2,19,20,21,22,23)
InChIKeyLSSPBXCMYBALMO-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.82
Rot. Bonds6

About 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 36580401) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID36580401
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESC=CCc1cc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C15H15F3N4O3/c1-4-5-8-6-9(7-10(24-2)11(8)25-3)12(23)19-14-20-13(21-22-14)15(16,17)18/h4,6-7H,1,5H2,2-3H3,(H2,19,20,21,22,23)
InChIKeyLSSPBXCMYBALMO-UHFFFAOYSA-N
XLogP2.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 36580401) is 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is C=CCc1cc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is LSSPBXCMYBALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-4-5-8-6-9(7-10(24-2)11(8)25-3)12(23)19-14-20-13(21-22-14)15(16,17)18/h4,6-7H,1,5H2,2-3H3,(H2,19,20,21,22,23).
What are the key properties of 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 356.30 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-prop-2-enyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 36580401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).