2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline

C20H23F3N4O — CID 155580650

IUPAC2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline
SMILESC/C=C(\C=C/C(=C(C)CC)n1cnc(-c2ccc(N)c(C)c2)n1)OC(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-5-13(3)18(10-8-16(6-2)28-20(21,22)23)27-12-25-19(26-27)15-7-9-17(24)14(4)11-15/h6-12H,5,24H2,1-4H3/b10-8-,16-6+,18-13?
InChIKeyANCGOUYJZBPQMA-HUZGENQPSA-N
MW392.43 g/mol
LogP5.47
Rot. Bonds6

About 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline

2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline (PubChem CID 155580650) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline
PubChem CID155580650
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline
SMILESC/C=C(\C=C/C(=C(C)CC)n1cnc(-c2ccc(N)c(C)c2)n1)OC(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-5-13(3)18(10-8-16(6-2)28-20(21,22)23)27-12-25-19(26-27)15-7-9-17(24)14(4)11-15/h6-12H,5,24H2,1-4H3/b10-8-,16-6+,18-13?
InChIKeyANCGOUYJZBPQMA-HUZGENQPSA-N
XLogP5.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline (CID 155580650) is 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline is C/C=C(\C=C/C(=C(C)CC)n1cnc(-c2ccc(N)c(C)c2)n1)OC(F)(F)F.
What is the InChIKey of 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is ANCGOUYJZBPQMA-HUZGENQPSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-5-13(3)18(10-8-16(6-2)28-20(21,22)23)27-12-25-19(26-27)15-7-9-17(24)14(4)11-15/h6-12H,5,24H2,1-4H3/b10-8-,16-6+,18-13?.
What are the key properties of 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline?
2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 392.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[(5Z,7E)-3-methyl-7-(trifluoromethoxy)nona-3,5,7-trien-4-yl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 155580650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).