(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C15H12ClN3O4 — CID 53385919

IUPAC(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1COC(=O)C1
InChIInChI=1S/C15H12ClN3O4/c16-11-3-1-2-10(6-11)15-17-9-19(18-15)5-4-13(20)23-12-7-14(21)22-8-12/h1-6,9,12H,7-8H2/b5-4-
InChIKeyCFTSLXWQOXJAAN-PLNGDYQASA-N
MW333.73 g/mol
LogP1.93
Rot. Bonds4

About (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385919) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385919
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1COC(=O)C1
InChIInChI=1S/C15H12ClN3O4/c16-11-3-1-2-10(6-11)15-17-9-19(18-15)5-4-13(20)23-12-7-14(21)22-8-12/h1-6,9,12H,7-8H2/b5-4-
InChIKeyCFTSLXWQOXJAAN-PLNGDYQASA-N
XLogP1.93
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385919) is (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1COC(=O)C1.
What is the InChIKey of (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is CFTSLXWQOXJAAN-PLNGDYQASA-N. The full InChI is InChI=1S/C15H12ClN3O4/c16-11-3-1-2-10(6-11)15-17-9-19(18-15)5-4-13(20)23-12-7-14(21)22-8-12/h1-6,9,12H,7-8H2/b5-4-.
What are the key properties of (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 333.73 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).