4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C24H23FN6O3 — CID 174639035

IUPAC4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1
InChIInChI=1S/C24H23FN6O3/c1-33-19-12-17(18(25)13-20(19)34-2)21(28-15-10-8-14(9-11-15)22(26)27)23-29-24(32)31(30-23)16-6-4-3-5-7-16/h3-13,21,28H,1-2H3,(H3,26,27)(H,29,30,32)
InChIKeyKCFBWYMKQOBKJI-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.20
Rot. Bonds8

About 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 174639035) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
PubChem CID174639035
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1
InChIInChI=1S/C24H23FN6O3/c1-33-19-12-17(18(25)13-20(19)34-2)21(28-15-10-8-14(9-11-15)22(26)27)23-29-24(32)31(30-23)16-6-4-3-5-7-16/h3-13,21,28H,1-2H3,(H3,26,27)(H,29,30,32)
InChIKeyKCFBWYMKQOBKJI-UHFFFAOYSA-N
XLogP3.20
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate
CID 140522219
3-benzyl-5-[3-[(2-fluoro-4,5-dimethoxyphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]imidazole-4-carboxylic acid
CID 136610229
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
acetic acid;4-[[[2-fluoro-3-(fluoromethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 143547816
4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 135982148
4-[[(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[1-(3-formyl-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]methyl]amino]benzenecarboximidamide;methanol
CID 143547849
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
4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 135982140
4-[[[2-fluoro-3-(2-hydroxypropoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 143547842
acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide
CID 162329274
4-[3-[(S)-(4-carbamimidoylanilino)-[4-fluoro-3-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 174569178
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 174639035) is 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1.
What is the InChIKey of 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is KCFBWYMKQOBKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-33-19-12-17(18(25)13-20(19)34-2)21(28-15-10-8-14(9-11-15)22(26)27)23-29-24(32)31(30-23)16-6-4-3-5-7-16/h3-13,21,28H,1-2H3,(H3,26,27)(H,29,30,32).
What are the key properties of 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?
4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 462.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 174639035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).