4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid

C35H48F3N7O8 — CID 143548113

IUPAC4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid
SMILESCC.CO.CO.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)CN(C)C)c(OC)c2)c2nn(-c3ccccc3C=O)c(=O)[nH]2)cc1
InChIInChI=1S/C29H33N7O4.C2HF3O2.C2H6.2CH4O/c1-18(16-35(2)3)40-24-14-11-20(15-25(24)39-4)26(32-22-12-9-19(10-13-22)27(30)31)28-33-29(38)36(34-28)23-8-6-5-7-21(23)17-37;3-2(4,5)1(6)7;3*1-2/h5-15,17-18,26,32H,16H2,1-4H3,(H3,30,31)(H,33,34,38);(H,6,7);1-2H3;2*2H,1H3
InChIKeyONVAYLVSKNDWSG-UHFFFAOYSA-N
MW751.80 g/mol
LogP4.07
Rot. Bonds12

About 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid

4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid (PubChem CID 143548113) has the molecular formula C35H48F3N7O8 and a molecular weight of 751.80 g/mol. Its IUPAC name is 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid
PubChem CID143548113
Molecular FormulaC35H48F3N7O8
Molecular Weight751.80 g/mol
Exact Mass751.35
IUPAC Name4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid
SMILESCC.CO.CO.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)CN(C)C)c(OC)c2)c2nn(-c3ccccc3C=O)c(=O)[nH]2)cc1
InChIInChI=1S/C29H33N7O4.C2HF3O2.C2H6.2CH4O/c1-18(16-35(2)3)40-24-14-11-20(15-25(24)39-4)26(32-22-12-9-19(10-13-22)27(30)31)28-33-29(38)36(34-28)23-8-6-5-7-21(23)17-37;3-2(4,5)1(6)7;3*1-2/h5-15,17-18,26,32H,16H2,1-4H3,(H3,30,31)(H,33,34,38);(H,6,7);1-2H3;2*2H,1H3
InChIKeyONVAYLVSKNDWSG-UHFFFAOYSA-N
XLogP4.07
TPSA229.11 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 54.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[[2-[3-[(4-carbamimidoylanilino)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
CID 141265059
2-[4-[(4-carbamimidoylanilino)-[1-[(2E,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-5-oxo-4H-1,2,4-triazol-3-yl]methyl]-2-methoxyphenoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 143547875
acetic acid;4-[[[3-(fluoromethoxy)-4-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 162323856
acetic acid;4-[[[1-(2-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]benzenecarboximidamide
CID 159263493
4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 135982148
acetic acid;4-[[(3-ethoxy-4-methoxyphenyl)-(5-oxo-1-pyrazin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 143548045
4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 174639035
4-[[[3-(fluoromethyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 143548017
acetic acid;2-[3-[(4-carbamimidoylanilino)-[3-ethoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzamide
CID 162208177
4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 137030197
4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652647
acetic acid;4-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 135616852

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid (CID 143548113) is 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid is CC.CO.CO.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)CN(C)C)c(OC)c2)c2nn(-c3ccccc3C=O)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid?
The InChIKey is ONVAYLVSKNDWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4.C2HF3O2.C2H6.2CH4O/c1-18(16-35(2)3)40-24-14-11-20(15-25(24)39-4)26(32-22-12-9-19(10-13-22)27(30)31)28-33-29(38)36(34-28)23-8-6-5-7-21(23)17-37;3-2(4,5)1(6)7;3*1-2/h5-15,17-18,26,32H,16H2,1-4H3,(H3,30,31)(H,33,34,38);(H,6,7);1-2H3;2*2H,1H3.
What are the key properties of 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid?
4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid has a molecular weight of 751.80 g/mol, XLogP of 4.07, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[1-(dimethylamino)propan-2-yloxy]-3-methoxyphenyl]-[1-(2-formylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;ethane;methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143548113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).