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

C15H14ClN3O2 — CID 53385870

IUPACcyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCC1
InChIInChI=1S/C15H14ClN3O2/c16-12-4-1-3-11(9-12)15-17-10-19(18-15)8-7-14(20)21-13-5-2-6-13/h1,3-4,7-10,13H,2,5-6H2/b8-7-
InChIKeyJLWFAYGSUHAQHG-FPLPWBNLSA-N
MW303.75 g/mol
LogP3.16
Rot. Bonds4

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

cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385870) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namecyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385870
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Namecyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCC1
InChIInChI=1S/C15H14ClN3O2/c16-12-4-1-3-11(9-12)15-17-10-19(18-15)8-7-14(20)21-13-5-2-6-13/h1,3-4,7-10,13H,2,5-6H2/b8-7-
InChIKeyJLWFAYGSUHAQHG-FPLPWBNLSA-N
XLogP3.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385870) is cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCC1.
What is the InChIKey of cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is JLWFAYGSUHAQHG-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-12-4-1-3-11(9-12)15-17-10-19(18-15)8-7-14(20)21-13-5-2-6-13/h1,3-4,7-10,13H,2,5-6H2/b8-7-.
What are the key properties of cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 303.75 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).