(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

C17H11ClN4O3 — CID 6057158

IUPAC(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(/c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN4O3/c18-14-5-1-13(2-6-14)17(23)9-16(21-11-19-10-20-21)12-3-7-15(8-4-12)22(24)25/h1-11H/b16-9-
InChIKeyXWBUSVZNYHTWJB-SXGWCWSVSA-N
MW354.75 g/mol
LogP3.61
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 6057158) has the molecular formula C17H11ClN4O3 and a molecular weight of 354.75 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID6057158
Molecular FormulaC17H11ClN4O3
Molecular Weight354.75 g/mol
Exact Mass354.05
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(/c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN4O3/c18-14-5-1-13(2-6-14)17(23)9-16(21-11-19-10-20-21)12-3-7-15(8-4-12)22(24)25/h1-11H/b16-9-
InChIKeyXWBUSVZNYHTWJB-SXGWCWSVSA-N
XLogP3.61
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 53.61
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 (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 6057158) is (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(/C=C(/c1ccc([N+](=O)[O-])cc1)n1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is XWBUSVZNYHTWJB-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H11ClN4O3/c18-14-5-1-13(2-6-14)17(23)9-16(21-11-19-10-20-21)12-3-7-15(8-4-12)22(24)25/h1-11H/b16-9-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 354.75 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).