4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide

C22H19N7 — CID 71593941

IUPAC4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnn(-c3ccccc3)c2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H19N7/c23-21(24)16-10-6-14(7-11-16)19-20(15-8-12-17(13-9-15)22(25)26)29(28-27-19)18-4-2-1-3-5-18/h1-13H,(H3,23,24)(H3,25,26)
InChIKeyDNXHBNWKFXMGPB-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.17
Rot. Bonds5

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

4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide (PubChem CID 71593941) has the molecular formula C22H19N7 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide
PubChem CID71593941
Molecular FormulaC22H19N7
Molecular Weight381.44 g/mol
Exact Mass381.17
IUPAC Name4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2nnn(-c3ccccc3)c2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H19N7/c23-21(24)16-10-6-14(7-11-16)19-20(15-8-12-17(13-9-15)22(25)26)29(28-27-19)18-4-2-1-3-5-18/h1-13H,(H3,23,24)(H3,25,26)
InChIKeyDNXHBNWKFXMGPB-UHFFFAOYSA-N
XLogP3.17
TPSA130.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.17
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

1,5-diphenyl-1H-1,2,3-triazol-4-ylamine
CID 568784
3-[4-(4-Carbamimidoylphenyl)triazol-1-yl]benzenecarboximidamide;dihydrochloride
CID 44627645
4-[1-(4-Carbamimidoylphenyl)triazol-4-yl]benzenecarboximidamide;dihydrochloride
CID 44627867
3-(4-Methylphenyl)-1,5-diphenyl-1h-pyrazole
CID 288925
5-(4-Methylphenyl)-1,3-diphenyl-1H-pyrazole
CID 14532338
1,4-diphenyl-1H-1,2,3-triazol-5-amine
CID 293742
4-(5-Methyl-4-phenyl-1H-1,2,3-triazol-1-yl)aniline
CID 13031171
3-[1-(3-Carbamimidoylphenyl)triazol-4-yl]benzamidine
CID 44627096
3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]benzamidine
CID 44627322
3-[4-(4-Carbamimidoylphenyl)triazol-1-yl]benzamidine
CID 44627646
4-[1-(4-Carbamimidoylphenyl)triazol-4-yl]benzamidine
CID 44627868
1,4,5-Triphenyl-1H-1,2,3-triazole
CID 277973

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide (CID 71593941) is 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2nnn(-c3ccccc3)c2-c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide?
The InChIKey is DNXHBNWKFXMGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7/c23-21(24)16-10-6-14(7-11-16)19-20(15-8-12-17(13-9-15)22(25)26)29(28-27-19)18-4-2-1-3-5-18/h1-13H,(H3,23,24)(H3,25,26).
What are the key properties of 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide?
4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide has a molecular weight of 381.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)-1-phenyltriazol-4-yl]benzenecarboximidamide is sourced from PubChem (CID 71593941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).