cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)

C73H74Cl5N15O13 — CID 157485357

About cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)

cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate) (PubChem CID 157485357) has the molecular formula C73H74Cl5N15O13 and a molecular weight of 1546.75 g/mol. Its IUPAC name is cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate).

Molecular Properties

• Compound Name: cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)
• PubChem CID: 157485357
• Molecular Formula: C73H74Cl5N15O13
• Molecular Weight: 1546.75 g/mol
• Exact Mass: 1543.40
• IUPAC Name: cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCC1.OC1CCC1
• InChI: InChI=1S/C15H14ClN3O2.2C14H14ClN3O2.2C13H12ClN3O3.C4H8O/c16-12-4-1-3-11(9-12)15-17-10-19(18-15)8-7-14(20)21-13-5-2-6-13;2*1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11;2*1-9(18)20-12(19)5-6-17-8-15-13(16-17)10-3-2-4-11(14)7-10;5-4-2-1-3-4/h1,3-4,7-10,13H,2,5-6H2;2*3-10H,1-2H3;2*2-9,18H,1H3;4-5H,1-3H2/b8-7-;2*7-6-;2*6-5-
• InChIKey: BWQNIIMFAUDYIL-IZDLCBEJSA-N
• XLogP: 13.64
• TPSA: 345.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.75
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)?

The IUPAC name of cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate) (CID 157485357) is cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate).

What is the SMILES notation for cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)?

The canonical SMILES for cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate) is CC(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCC1.OC1CCC1.

What is the InChIKey of cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)?

The InChIKey is BWQNIIMFAUDYIL-IZDLCBEJSA-N. The full InChI is InChI=1S/C15H14ClN3O2.2C14H14ClN3O2.2C13H12ClN3O3.C4H8O/c16-12-4-1-3-11(9-12)15-17-10-19(18-15)8-7-14(20)21-13-5-2-6-13;2*1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11;2*1-9(18)20-12(19)5-6-17-8-15-13(16-17)10-3-2-4-11(14)7-10;5-4-2-1-3-4/h1,3-4,7-10,13H,2,5-6H2;2*3-10H,1-2H3;2*2-9,18H,1H3;4-5H,1-3H2/b8-7-;2*7-6-;2*6-5-;.

What are the key properties of cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)?

cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate) has a molecular weight of 1546.75 g/mol, XLogP of 13.64, 20 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate) is sourced from PubChem (CID 157485357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).