(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride

C38H45ClF8N10O3 — CID 169425290

About (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride

(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride (PubChem CID 169425290) has the molecular formula C38H45ClF8N10O3 and a molecular weight of 877.28 g/mol. Its IUPAC name is (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
• PubChem CID: 169425290
• Molecular Formula: C38H45ClF8N10O3
• Molecular Weight: 877.28 g/mol
• Exact Mass: 876.32
• IUPAC Name: (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
• SMILES: CN(C)CC1(F)CNC1.Cc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(CN(C)C)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C19H21F4N5O.C13H10F3N3O2.C6H13FN2.ClH/c1-13-6-14(8-15(7-13)19(21,22)23)17-24-12-28(25-17)5-4-16(29)27-10-18(20,11-27)9-26(2)3;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9(2)5-6(7)3-8-4-6;/h4-8,12H,9-11H2,1-3H3;2-7H,1H3,(H,20,21);8H,3-5H2,1-2H3;1H/b5-4-;3-2-
• InChIKey: CGUUJPLTGODPNY-GAXATUAFSA-N
• XLogP: 5.96
• TPSA: 137.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.28
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

The IUPAC name of (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride (CID 169425290) is (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride.

What is the SMILES notation for (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

The canonical SMILES for (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride is CN(C)CC1(F)CNC1.Cc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(CN(C)C)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cl.

What is the InChIKey of (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

The InChIKey is CGUUJPLTGODPNY-GAXATUAFSA-N. The full InChI is InChI=1S/C19H21F4N5O.C13H10F3N3O2.C6H13FN2.ClH/c1-13-6-14(8-15(7-13)19(21,22)23)17-24-12-28(25-17)5-4-16(29)27-10-18(20,11-27)9-26(2)3;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9(2)5-6(7)3-8-4-6;/h4-8,12H,9-11H2,1-3H3;2-7H,1H3,(H,20,21);8H,3-5H2,1-2H3;1H/b5-4-;3-2-;;.

What are the key properties of (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride?

(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 877.28 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 169425290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).