4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H26F4N6O2 — CID 68816580

IUPAC4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2nc(-c3ccccc3)nn2C)c2cccc(CC)c2)cc1F
InChIInChI=1S/C25H25FN6.C2HF3O2/c1-3-17-8-7-11-19(14-17)32(20-12-13-21(24(27)28)22(26)15-20)16-23-29-25(30-31(23)2)18-9-5-4-6-10-18;3-2(4,5)1(6)7/h4-15H,3,16H2,1-2H3,(H3,27,28);(H,6,7)
InChIKeyVRWJBEPMSLRJCM-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.44
Rot. Bonds7

About 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68816580) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID68816580
Molecular FormulaC27H26F4N6O2
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC Name4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2nc(-c3ccccc3)nn2C)c2cccc(CC)c2)cc1F
InChIInChI=1S/C25H25FN6.C2HF3O2/c1-3-17-8-7-11-19(14-17)32(20-12-13-21(24(27)28)22(26)15-20)16-23-29-25(30-31(23)2)18-9-5-4-6-10-18;3-2(4,5)1(6)7/h4-15H,3,16H2,1-2H3,(H3,27,28);(H,6,7)
InChIKeyVRWJBEPMSLRJCM-UHFFFAOYSA-N
XLogP5.44
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 91486720
4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2,5-difluorobenzonitrile
CID 68815637
4-[5-ethyl-2-fluoro-N-[(1-phenylpyrazol-3-yl)methyl]anilino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68813318
[[amino-[4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-2-fluorophenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 173113812
4-[[(3-ethylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]amino]-N'-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 87585162
ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
CID 63355763
4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
CID 68813753
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
4-[benzyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81285393
ethyl 2-(6-carbamimidoylindol-1-yl)acetate;2,2,2-trifluoroacetic acid
CID 159826725
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-hydroxybenzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 159370745

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68816580) is 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2nc(-c3ccccc3)nn2C)c2cccc(CC)c2)cc1F.
What is the InChIKey of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is VRWJBEPMSLRJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6.C2HF3O2/c1-3-17-8-7-11-19(14-17)32(20-12-13-21(24(27)28)22(26)15-20)16-23-29-25(30-31(23)2)18-9-5-4-6-10-18;3-2(4,5)1(6)7/h4-15H,3,16H2,1-2H3,(H3,27,28);(H,6,7).
What are the key properties of 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid?
4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.54 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-N-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]anilino]-2-fluorobenzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68816580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).