2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide

C19H17ClN4O2 — CID 70763773

IUPAC2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H17ClN4O2/c1-2-12-21-17(25)13-23-18(14-6-4-3-5-7-14)22-24(19(23)26)16-10-8-15(20)9-11-16/h2-11H,1,12-13H2,(H,21,25)
InChIKeyRREADEFCGOXSSS-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.66
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide

2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide (PubChem CID 70763773) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
PubChem CID70763773
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H17ClN4O2/c1-2-12-21-17(25)13-23-18(14-6-4-3-5-7-14)22-24(19(23)26)16-10-8-15(20)9-11-16/h2-11H,1,12-13H2,(H,21,25)
InChIKeyRREADEFCGOXSSS-UHFFFAOYSA-N
XLogP2.66
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide (CID 70763773) is 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
The InChIKey is RREADEFCGOXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-2-12-21-17(25)13-23-18(14-6-4-3-5-7-14)22-24(19(23)26)16-10-8-15(20)9-11-16/h2-11H,1,12-13H2,(H,21,25).
What are the key properties of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide has a molecular weight of 368.82 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 70763773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).