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

C21H17F4N5O — CID 90448305

IUPAC(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CC(c2ccccn2)C1
InChIInChI=1S/C21H17F4N5O/c22-10-14-7-15(9-17(8-14)21(23,24)25)20-27-13-30(28-20)6-4-19(31)29-11-16(12-29)18-3-1-2-5-26-18/h1-9,13,16H,10-12H2/b6-4-
InChIKeyILGMSEAHLPBVOM-XQRVVYSFSA-N
MW431.39 g/mol
LogP3.93
Rot. Bonds5

About (Z)-3-[3-[3-(fluoromethyl)-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-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one (PubChem CID 90448305) has the molecular formula C21H17F4N5O and a molecular weight of 431.39 g/mol. Its IUPAC name is (Z)-3-[3-[3-(fluoromethyl)-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-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
PubChem CID90448305
Molecular FormulaC21H17F4N5O
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CC(c2ccccn2)C1
InChIInChI=1S/C21H17F4N5O/c22-10-14-7-15(9-17(8-14)21(23,24)25)20-27-13-30(28-20)6-4-19(31)29-11-16(12-29)18-3-1-2-5-26-18/h1-9,13,16H,10-12H2/b6-4-
InChIKeyILGMSEAHLPBVOM-XQRVVYSFSA-N
XLogP3.93
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.93
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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Related Compounds

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(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyridin-3-yl)prop-2-enamide
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(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyridin-3-yl)acrylamide
CID 86582891
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
CID 121369398
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599381
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CID 73336121
2-(3-cyclobutyl-1,2,4-triazol-1-yl)-9-(6-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 73336216
2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(4-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 89980675
2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-N'-(pyridin-2-yl)acrylohydrazide
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CID 969813

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-(fluoromethyl)-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-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one (CID 90448305) is (Z)-3-[3-[3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CC(c2ccccn2)C1.
What is the InChIKey of (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is ILGMSEAHLPBVOM-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H17F4N5O/c22-10-14-7-15(9-17(8-14)21(23,24)25)20-27-13-30(28-20)6-4-19(31)29-11-16(12-29)18-3-1-2-5-26-18/h1-9,13,16H,10-12H2/b6-4-.
What are the key properties of (Z)-3-[3-[3-(fluoromethyl)-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-(fluoromethyl)-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 431.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-1-(3-pyridin-2-ylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90448305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).