(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one

C21H18F3N5O — CID 122518081

IUPAC(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
SMILESCc1cc(-c2ncn(/C=C\C(=O)N3CC(c4ccccn4)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O/c1-14-8-15(10-17(9-14)21(22,23)24)20-26-13-29(27-20)7-5-19(30)28-11-16(12-28)18-4-2-3-6-25-18/h2-10,13,16H,11-12H2,1H3/b7-5-
InChIKeyMAEVSSQYPOISPS-ALCCZGGFSA-N
MW413.40 g/mol
LogP3.76
Rot. Bonds4

About (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one

(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one (PubChem CID 122518081) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
PubChem CID122518081
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
SMILESCc1cc(-c2ncn(/C=C\C(=O)N3CC(c4ccccn4)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O/c1-14-8-15(10-17(9-14)21(22,23)24)20-26-13-29(27-20)7-5-19(30)28-11-16(12-28)18-4-2-3-6-25-18/h2-10,13,16H,11-12H2,1H3/b7-5-
InChIKeyMAEVSSQYPOISPS-ALCCZGGFSA-N
XLogP3.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one (CID 122518081) is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one is Cc1cc(-c2ncn(/C=C\C(=O)N3CC(c4ccccn4)C3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is MAEVSSQYPOISPS-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-14-8-15(10-17(9-14)21(22,23)24)20-26-13-29(27-20)7-5-19(30)28-11-16(12-28)18-4-2-3-6-25-18/h2-10,13,16H,11-12H2,1H3/b7-5-.
What are the key properties of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 413.40 g/mol, XLogP of 3.76, 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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 122518081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).