4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide

C23H21N7 — CID 71593968

IUPAC4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2nc(-c3ccccc3)c(-c3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C23H21N7/c24-22(25)18-8-6-15(7-9-18)14-30-28-20(16-4-2-1-3-5-16)21(29-30)17-10-12-19(13-11-17)23(26)27/h1-13H,14H2,(H3,24,25)(H3,26,27)
InChIKeyOFFHZVFKSRLMRM-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.23
Rot. Bonds6

About 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide

4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide (PubChem CID 71593968) has the molecular formula C23H21N7 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide
PubChem CID71593968
Molecular FormulaC23H21N7
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2nc(-c3ccccc3)c(-c3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C23H21N7/c24-22(25)18-8-6-15(7-9-18)14-30-28-20(16-4-2-1-3-5-16)21(29-30)17-10-12-19(13-11-17)23(26)27/h1-13H,14H2,(H3,24,25)(H3,26,27)
InChIKeyOFFHZVFKSRLMRM-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

2,4,5-Triphenyl-1,2,3-triazol
CID 561195
2-Methyl-4,5-diphenyltriazole
CID 12207436
4,5-Bis(4-methylphenyl)-2-phenyltriazole
CID 12519717
2-[(Z,1S)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-enyl]-4-(4-methylphenyl)triazole
CID 168353609
4-[1-Benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzamidine
CID 71593942
4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzamidine
CID 71593949
4-[5-(4-Carbamimidoylphenyl)-2-phenyl-triazol-4-yl]benzamidine
CID 71593965
4-[2-Benzyl-5-(4-carbamimidoylphenyl)triazol-4-yl]benzamidine
CID 71593966
4-[2-(4-Carbamimidoylphenyl)-5-phenyl-triazol-4-yl]benzamidine
CID 71593967
2-Ethyl-4,5-diphenyl-2H-1,2,3-triazole
CID 12207437
4-[Azido(diphenyl)methyl]-5-phenyl-2H-1,2,3-triazole
CID 13125624
4-Benzyl-2,5-diphenyltriazole
CID 101789588

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide (CID 71593968) is 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2nc(-c3ccccc3)c(-c3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide?
The InChIKey is OFFHZVFKSRLMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7/c24-22(25)18-8-6-15(7-9-18)14-30-28-20(16-4-2-1-3-5-16)21(29-30)17-10-12-19(13-11-17)23(26)27/h1-13H,14H2,(H3,24,25)(H3,26,27).
What are the key properties of 4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide?
4-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]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-[[4-(4-carbamimidoylphenyl)-5-phenyltriazol-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 71593968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).