(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide

C19H15F4N5O2 — CID 121369378

IUPAC(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(/C(=C/n2cnc(-c3cc(CF)cc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C19H15F4N5O2/c1-30-16-3-2-12(8-25-16)15(17(24)29)9-28-10-26-18(27-28)13-4-11(7-20)5-14(6-13)19(21,22)23/h2-6,8-10H,7H2,1H3,(H2,24,29)/b15-9-
InChIKeyUSKNNSIDUZLLJH-DHDCSXOGSA-N
MW421.35 g/mol
LogP3.32
Rot. Bonds6

About (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide

(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide (PubChem CID 121369378) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
PubChem CID121369378
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESCOc1ccc(/C(=C/n2cnc(-c3cc(CF)cc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C19H15F4N5O2/c1-30-16-3-2-12(8-25-16)15(17(24)29)9-28-10-26-18(27-28)13-4-11(7-20)5-14(6-13)19(21,22)23/h2-6,8-10H,7H2,1H3,(H2,24,29)/b15-9-
InChIKeyUSKNNSIDUZLLJH-DHDCSXOGSA-N
XLogP3.32
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide (CID 121369378) is (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide is COc1ccc(/C(=C/n2cnc(-c3cc(CF)cc(C(F)(F)F)c3)n2)C(N)=O)cn1.
What is the InChIKey of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
The InChIKey is USKNNSIDUZLLJH-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-30-16-3-2-12(8-25-16)15(17(24)29)9-28-10-26-18(27-28)13-4-11(7-20)5-14(6-13)19(21,22)23/h2-6,8-10H,7H2,1H3,(H2,24,29)/b15-9-.
What are the key properties of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 421.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 121369378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).