4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide

C23H21N7 — CID 71593942

IUPAC4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnn(Cc3ccccc3)c2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C23H21N7/c24-22(25)18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)23(26)27)30(29-28-20)14-15-4-2-1-3-5-15/h1-13H,14H2,(H3,24,25)(H3,26,27)
InChIKeyOAQOOTFQVINQBM-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.23
Rot. Bonds6

About 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide

4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide (PubChem CID 71593942) has the molecular formula C23H21N7 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide
PubChem CID71593942
Molecular FormulaC23H21N7
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnn(Cc3ccccc3)c2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C23H21N7/c24-22(25)18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)23(26)27)30(29-28-20)14-15-4-2-1-3-5-15/h1-13H,14H2,(H3,24,25)(H3,26,27)
InChIKeyOAQOOTFQVINQBM-UHFFFAOYSA-N
XLogP3.23
TPSA130.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amine
CID 827454
1-Benzyl-4-(4-methyl-5-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219156
1-Benzyl-4-(5-methyl-4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219167
3-[4-(4-Carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride
CID 44627645
4-[1-(4-Carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide;dihydrochloride
CID 44627867
1H-1,2,3-Triazole, 1-benzyl-4,5-diphenyl-
CID 283388
1-[(4-Methylphenyl)methyl]-4-(4-pentylphenyl)triazole
CID 24789341
3-[4-(4-Carbamimidoylphenyl)triazol-1-yl]benzamidine
CID 44627646
4-[1-(4-Carbamimidoylphenyl)triazol-4-yl]benzamidine
CID 44627868
1-Benzhydryl-4-phenyltriazole
CID 54771346
1-Benzyl-4-phenyl-5-[4-(trifluoromethyl)phenyl]triazole
CID 139239897
1-Benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide (CID 71593942) is 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2nnn(Cc3ccccc3)c2-c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
The InChIKey is OAQOOTFQVINQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7/c24-22(25)18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)23(26)27)30(29-28-20)14-15-4-2-1-3-5-15/h1-13H,14H2,(H3,24,25)(H3,26,27).
What are the key properties of 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide?
4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide has a molecular weight of 395.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide is sourced from PubChem (CID 71593942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).