propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate

C15H16ClN3O2 — CID 53386088

IUPACpropan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
SMILESCC(C)OC(=O)/C=C/Cn1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H16ClN3O2/c1-11(2)21-14(20)7-4-8-19-10-17-15(18-19)12-5-3-6-13(16)9-12/h3-7,9-11H,8H2,1-2H3/b7-4+
InChIKeySSCIPPJBPOZHKP-QPJJXVBHSA-N
MW305.77 g/mol
LogP3.11
Rot. Bonds5

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

propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate (PubChem CID 53386088) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
PubChem CID53386088
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Namepropan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
SMILESCC(C)OC(=O)/C=C/Cn1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C15H16ClN3O2/c1-11(2)21-14(20)7-4-8-19-10-17-15(18-19)12-5-3-6-13(16)9-12/h3-7,9-11H,8H2,1-2H3/b7-4+
InChIKeySSCIPPJBPOZHKP-QPJJXVBHSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.11
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 propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate (CID 53386088) is propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate is CC(C)OC(=O)/C=C/Cn1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate?
The InChIKey is SSCIPPJBPOZHKP-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-11(2)21-14(20)7-4-8-19-10-17-15(18-19)12-5-3-6-13(16)9-12/h3-7,9-11H,8H2,1-2H3/b7-4+.
What are the key properties of propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate?
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate has a molecular weight of 305.77 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate is sourced from PubChem (CID 53386088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).