(E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one

C18H13FN4O3 — CID 155806145

IUPAC(E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN4O3/c1-12-18(17(24)11-4-13-2-5-14(19)6-3-13)20-21-22(12)15-7-9-16(10-8-15)23(25)26/h2-11H,1H3/b11-4+
InChIKeyLUCMCPXRIVLMEM-NYYWCZLTSA-N
MW352.33 g/mol
LogP3.52
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one (PubChem CID 155806145) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one
PubChem CID155806145
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name(E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN4O3/c1-12-18(17(24)11-4-13-2-5-14(19)6-3-13)20-21-22(12)15-7-9-16(10-8-15)23(25)26/h2-11H,1H3/b11-4+
InChIKeyLUCMCPXRIVLMEM-NYYWCZLTSA-N
XLogP3.52
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one (CID 155806145) is (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(F)cc2)nnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one?
The InChIKey is LUCMCPXRIVLMEM-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H13FN4O3/c1-12-18(17(24)11-4-13-2-5-14(19)6-3-13)20-21-22(12)15-7-9-16(10-8-15)23(25)26/h2-11H,1H3/b11-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one has a molecular weight of 352.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155806145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).