azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C14H13ClN4O2 — CID 53386183

IUPACazetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CNC1
InChIInChI=1S/C14H13ClN4O2/c15-11-3-1-2-10(6-11)14-17-9-19(18-14)5-4-13(20)21-12-7-16-8-12/h1-6,9,12,16H,7-8H2/b5-4+
InChIKeyYRGDGEZHLWOGQS-SNAWJCMRSA-N
MW304.74 g/mol
LogP1.58
Rot. Bonds4

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

azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386183) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameazetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386183
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Nameazetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESO=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CNC1
InChIInChI=1S/C14H13ClN4O2/c15-11-3-1-2-10(6-11)14-17-9-19(18-14)5-4-13(20)21-12-7-16-8-12/h1-6,9,12,16H,7-8H2/b5-4+
InChIKeyYRGDGEZHLWOGQS-SNAWJCMRSA-N
XLogP1.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386183) is azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is O=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CNC1.
What is the InChIKey of azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is YRGDGEZHLWOGQS-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-11-3-1-2-10(6-11)14-17-9-19(18-14)5-4-13(20)21-12-7-16-8-12/h1-6,9,12,16H,7-8H2/b5-4+.
What are the key properties of azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 304.74 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).