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

C14H12ClN3O3 — CID 53386135

IUPACoxetan-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)OC1COC1
InChIInChI=1S/C14H12ClN3O3/c15-11-3-1-2-10(6-11)14-16-9-18(17-14)5-4-13(19)21-12-7-20-8-12/h1-6,9,12H,7-8H2/b5-4-
InChIKeyZESIBRZOSQEVRT-PLNGDYQASA-N
MW305.72 g/mol
LogP2.01
Rot. Bonds4

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

oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386135) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameoxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386135
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Nameoxetan-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)OC1COC1
InChIInChI=1S/C14H12ClN3O3/c15-11-3-1-2-10(6-11)14-16-9-18(17-14)5-4-13(19)21-12-7-20-8-12/h1-6,9,12H,7-8H2/b5-4-
InChIKeyZESIBRZOSQEVRT-PLNGDYQASA-N
XLogP2.01
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
(5-oxooxolan-3-yl) (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385919
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386087
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386088
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386183
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
ethyl (Z)-3-[5-(3-chlorophenyl)tetrazol-1-yl]prop-2-enoate
CID 44589690
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 6474773
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386135) is oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for oxetan-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)OC1COC1.
What is the InChIKey of oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZESIBRZOSQEVRT-PLNGDYQASA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-11-3-1-2-10(6-11)14-16-9-18(17-14)5-4-13(19)21-12-7-20-8-12/h1-6,9,12H,7-8H2/b5-4-.
What are the key properties of oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 305.72 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).