(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one

C17H11FN4O3 — CID 46518048

IUPAC(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2cncn2)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN4O3/c18-15-8-12(4-6-16(15)21-11-19-10-20-21)5-7-17(23)13-2-1-3-14(9-13)22(24)25/h1-11H/b7-5+
InChIKeyNVFPIIQYSSHVGP-FNORWQNLSA-N
MW338.30 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 46518048) has the molecular formula C17H11FN4O3 and a molecular weight of 338.30 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID46518048
Molecular FormulaC17H11FN4O3
Molecular Weight338.30 g/mol
Exact Mass338.08
IUPAC Name(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2cncn2)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN4O3/c18-15-8-12(4-6-16(15)21-11-19-10-20-21)5-7-17(23)13-2-1-3-14(9-13)22(24)25/h1-11H/b7-5+
InChIKeyNVFPIIQYSSHVGP-FNORWQNLSA-N
XLogP3.21
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.21
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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Related Compounds

(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid
CID 71870866
1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 76858273
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one (CID 46518048) is (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2cncn2)c(F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is NVFPIIQYSSHVGP-FNORWQNLSA-N. The full InChI is InChI=1S/C17H11FN4O3/c18-15-8-12(4-6-16(15)21-11-19-10-20-21)5-7-17(23)13-2-1-3-14(9-13)22(24)25/h1-11H/b7-5+.
What are the key properties of (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 338.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 46518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).