3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one

C33H43FN4O — CID 144754844

About 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one

3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one (PubChem CID 144754844) has the molecular formula C33H43FN4O and a molecular weight of 530.73 g/mol. Its IUPAC name is 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one.

Molecular Properties

• Compound Name: 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
• PubChem CID: 144754844
• Molecular Formula: C33H43FN4O
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.34
• IUPAC Name: 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
• SMILES: C=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(C)=O.CCCCc1nnc(C2CC2)n1CCC
• InChI: InChI=1S/C21H22FNO.C12H21N3/c1-4-8-21(16(3)24)23(5-2)15-18-9-6-7-10-20(18)17-11-13-19(22)14-12-17;1-3-5-6-11-13-14-12(10-7-8-10)15(11)9-4-2/h5-14H,2,4,15H2,1,3H3;10H,3-9H2,1-2H3/b21-8-
• InChIKey: QRWKPPDNINUKAW-ZBDFXKBDSA-N
• XLogP: 8.23
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?

The IUPAC name of 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one (CID 144754844) is 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one.

What is the SMILES notation for 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?

The canonical SMILES for 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one is C=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(C)=O.CCCCc1nnc(C2CC2)n1CCC.

What is the InChIKey of 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?

The InChIKey is QRWKPPDNINUKAW-ZBDFXKBDSA-N. The full InChI is InChI=1S/C21H22FNO.C12H21N3/c1-4-8-21(16(3)24)23(5-2)15-18-9-6-7-10-20(18)17-11-13-19(22)14-12-17;1-3-5-6-11-13-14-12(10-7-8-10)15(11)9-4-2/h5-14H,2,4,15H2,1,3H3;10H,3-9H2,1-2H3/b21-8-;.

What are the key properties of 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one?

3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one has a molecular weight of 530.73 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one is sourced from PubChem (CID 144754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).