(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C21H19ClN4O2 — CID 117055065

IUPAC(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H19ClN4O2/c22-17-9-6-16(7-10-17)8-11-21(27)25-13-19(14-25)26-12-18(23-24-26)15-28-20-4-2-1-3-5-20/h1-12,19H,13-15H2/b11-8+
InChIKeyHCLRXJIDQZCUGP-DHZHZOJOSA-N
MW394.86 g/mol
LogP3.61
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 117055065) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID117055065
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1
InChIInChI=1S/C21H19ClN4O2/c22-17-9-6-16(7-10-17)8-11-21(27)25-13-19(14-25)26-12-18(23-24-26)15-28-20-4-2-1-3-5-20/h1-12,19H,13-15H2/b11-8+
InChIKeyHCLRXJIDQZCUGP-DHZHZOJOSA-N
XLogP3.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.61
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

(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone
CID 167941190
1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
CID 91629969
2-(4-chlorophenoxy)-N-[4-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]cyclohexyl]acetamide
CID 154877228
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 124760672
2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone
CID 154877223
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
1-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
CID 126766298
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159450
(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46399510
(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108751139

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 117055065) is (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is HCLRXJIDQZCUGP-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c22-17-9-6-16(7-10-17)8-11-21(27)25-13-19(14-25)26-12-18(23-24-26)15-28-20-4-2-1-3-5-20/h1-12,19H,13-15H2/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 394.86 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117055065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).