1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea

C23H20N6O2 — CID 156597613

IUPAC1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea
SMILESO=C(NCc1ccccc1)NNC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C23H20N6O2/c30-22(26-27-23(31)24-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)29-16-21(25-28-29)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,26,30)(H2,24,27,31)
InChIKeyZJQMAURJOQTHCL-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.08
Rot. Bonds5

About 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea

1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea (PubChem CID 156597613) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea
PubChem CID156597613
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea
SMILESO=C(NCc1ccccc1)NNC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C23H20N6O2/c30-22(26-27-23(31)24-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)29-16-21(25-28-29)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,26,30)(H2,24,27,31)
InChIKeyZJQMAURJOQTHCL-UHFFFAOYSA-N
XLogP3.08
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide
CID 166398637
4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 155436744
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
[4-(4-phenyltriazol-1-yl)phenyl]borane
CID 143877764
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 13413916
[4-(4-phenyltriazol-1-yl)phenyl]methanediol
CID 140682391
4-phenyl-1-[4-[3,5,7-tris[4-(4-phenyltriazol-1-yl)phenyl]-1-adamantyl]phenyl]triazole
CID 44521623
N-[(4-fluorophenyl)methyl]-3-(1-phenyltriazol-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53170354

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?
The IUPAC name of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea (CID 156597613) is 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea.
What is the SMILES notation for 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?
The canonical SMILES for 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea is O=C(NCc1ccccc1)NNC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?
The InChIKey is ZJQMAURJOQTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-22(26-27-23(31)24-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)29-16-21(25-28-29)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,26,30)(H2,24,27,31).
What are the key properties of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?
1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea has a molecular weight of 412.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea is sourced from PubChem (CID 156597613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).