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

C19H16F3N5O2 — CID 159211216

IUPAC2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCOc1ccc(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C19H16F3N5O2/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12/h3-10H,1-2H3,(H2,23,28)
InChIKeyKQNAAVZXUOOHRG-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.16
Rot. Bonds5

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

2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 159211216) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID159211216
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCOc1ccc(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1
InChIInChI=1S/C19H16F3N5O2/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12/h3-10H,1-2H3,(H2,23,28)
InChIKeyKQNAAVZXUOOHRG-UHFFFAOYSA-N
XLogP3.16
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.16
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 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 159211216) is 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is COc1ccc(C(=Cn2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is KQNAAVZXUOOHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12/h3-10H,1-2H3,(H2,23,28).
What are the key properties of 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 403.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 159211216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).