azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride

C32H39ClN8O7 — CID 160975286

About azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride

azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride (PubChem CID 160975286) has the molecular formula C32H39ClN8O7 and a molecular weight of 683.17 g/mol. Its IUPAC name is azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
• PubChem CID: 160975286
• Molecular Formula: C32H39ClN8O7
• Molecular Weight: 683.17 g/mol
• Exact Mass: 682.26
• IUPAC Name: azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
• SMILES: COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)c1.Cl.OC1CNC1
• InChI: InChI=1S/C16H18N4O3.C13H13N3O3.C3H7NO.ClH/c1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18;5-3-1-4-2-3;/h3-7,10,14,17H,8-9H2,1-2H3;3-8H,1-2H3,(H,17,18);3-5H,1-2H2;1H/b2*4-3-
• InChIKey: FBOGCTMIJSYMIG-SUKNRPLKSA-N
• XLogP: 2.44
• TPSA: 187.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.17
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

The IUPAC name of azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride (CID 160975286) is azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride.

What is the SMILES notation for azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

The canonical SMILES for azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride is COc1cc(C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)c1.Cl.OC1CNC1.

What is the InChIKey of azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

The InChIKey is FBOGCTMIJSYMIG-SUKNRPLKSA-N. The full InChI is InChI=1S/C16H18N4O3.C13H13N3O3.C3H7NO.ClH/c1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;1-9-5-10(7-11(6-9)19-2)13-14-8-16(15-13)4-3-12(17)18;5-3-1-4-2-3;/h3-7,10,14,17H,8-9H2,1-2H3;3-8H,1-2H3,(H,17,18);3-5H,1-2H2;1H/b2*4-3-;;.

What are the key properties of azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 683.17 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ol;azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 160975286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).