1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea

C24H24ClN5O2 — CID 139814797

IUPAC1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea
SMILESCCC(C)(C)c1cc(NC(=O)Nc2ccccc2)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H24ClN5O2/c1-4-24(2,3)15-12-20(27-23(32)26-17-8-6-5-7-9-17)22(31)21(13-15)30-28-18-11-10-16(25)14-19(18)29-30/h5-14,31H,4H2,1-3H3,(H2,26,27,32)
InChIKeyLNNSLKNKZPPLKM-UHFFFAOYSA-N
MW449.94 g/mol
LogP6.11
Rot. Bonds5

About 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea

1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea (PubChem CID 139814797) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea
PubChem CID139814797
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea
SMILESCCC(C)(C)c1cc(NC(=O)Nc2ccccc2)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C24H24ClN5O2/c1-4-24(2,3)15-12-20(27-23(32)26-17-8-6-5-7-9-17)22(31)21(13-15)30-28-18-11-10-16(25)14-19(18)29-30/h5-14,31H,4H2,1-3H3,(H2,26,27,32)
InChIKeyLNNSLKNKZPPLKM-UHFFFAOYSA-N
XLogP6.11
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 139814813
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
CID 137167471
1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814834
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
CID 139814795
1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814839
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 160900164
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
N-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl]-2,2-dimethylbutanamide
CID 166031560
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 172773941

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea (CID 139814797) is 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea is CCC(C)(C)c1cc(NC(=O)Nc2ccccc2)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea?
The InChIKey is LNNSLKNKZPPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-4-24(2,3)15-12-20(27-23(32)26-17-8-6-5-7-9-17)22(31)21(13-15)30-28-18-11-10-16(25)14-19(18)29-30/h5-14,31H,4H2,1-3H3,(H2,26,27,32).
What are the key properties of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea?
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea has a molecular weight of 449.94 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 139814797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).