2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline

C21H22F3N5O — CID 163816276

About 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline

2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 163816276) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

• Compound Name: 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline
• PubChem CID: 163816276
• Molecular Formula: C21H22F3N5O
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.18
• IUPAC Name: 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline
• SMILES: C=N/C(C)=C\N(C)c1ccc(-c2n[nH]c(C3=CCCC(C(F)(F)F)=C3)n2)cc1OC
• InChI: InChI=1S/C21H22F3N5O/c1-13(25-2)12-29(3)17-9-8-15(11-18(17)30-4)20-26-19(27-28-20)14-6-5-7-16(10-14)21(22,23)24/h6,8-12H,2,5,7H2,1,3-4H3,(H,26,27,28)/b13-12-
• InChIKey: NRPDMQNPZXLEMG-SEYXRHQNSA-N
• XLogP: 5.14
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline?

The IUPAC name of 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline (CID 163816276) is 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline.

What is the SMILES notation for 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline?

The canonical SMILES for 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline is C=N/C(C)=C\N(C)c1ccc(-c2n[nH]c(C3=CCCC(C(F)(F)F)=C3)n2)cc1OC.

What is the InChIKey of 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline?

The InChIKey is NRPDMQNPZXLEMG-SEYXRHQNSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-13(25-2)12-29(3)17-9-8-15(11-18(17)30-4)20-26-19(27-28-20)14-6-5-7-16(10-14)21(22,23)24/h6,8-12H,2,5,7H2,1,3-4H3,(H,26,27,28)/b13-12-.

What are the key properties of 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline?

2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 417.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-methyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]-4-[5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 163816276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).