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

C21H19F3N4O3 — CID 53386235

IUPACpyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3/c1-14(2)31-18-10-15(9-16(11-18)21(22,23)24)20-26-13-28(27-20)8-6-19(29)30-12-17-5-3-4-7-25-17/h3-11,13-14H,12H2,1-2H3/b8-6-
InChIKeyFOCYRGHXVRQHQV-VURMDHGXSA-N
MW432.40 g/mol
LogP4.36
Rot. Bonds7

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

pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386235) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386235
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Namepyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O3/c1-14(2)31-18-10-15(9-16(11-18)21(22,23)24)20-26-13-28(27-20)8-6-19(29)30-12-17-5-3-4-7-25-17/h3-11,13-14H,12H2,1-2H3/b8-6-
InChIKeyFOCYRGHXVRQHQV-VURMDHGXSA-N
XLogP4.36
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386235) is pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is FOCYRGHXVRQHQV-VURMDHGXSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-14(2)31-18-10-15(9-16(11-18)21(22,23)24)20-26-13-28(27-20)8-6-19(29)30-12-17-5-3-4-7-25-17/h3-11,13-14H,12H2,1-2H3/b8-6-.
What are the key properties of pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 432.40 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).