1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea

C27H31N5O2 — CID 137167471

IUPAC1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
SMILESCC(C)(C)CC(C)(C)c1cc(NC(=O)Nc2ccccc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H31N5O2/c1-26(2,3)17-27(4,5)18-15-22(29-25(34)28-19-11-7-6-8-12-19)24(33)23(16-18)32-30-20-13-9-10-14-21(20)31-32/h6-16,33H,17H2,1-5H3,(H2,28,29,34)
InChIKeyNZPOPGUXPPPGNL-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.48
Rot. Bonds5

About 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea

1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea (PubChem CID 137167471) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
PubChem CID137167471
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
SMILESCC(C)(C)CC(C)(C)c1cc(NC(=O)Nc2ccccc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C27H31N5O2/c1-26(2,3)17-27(4,5)18-15-22(29-25(34)28-19-11-7-6-8-12-19)24(33)23(16-18)32-30-20-13-9-10-14-21(20)31-32/h6-16,33H,17H2,1-5H3,(H2,28,29,34)
InChIKeyNZPOPGUXPPPGNL-UHFFFAOYSA-N
XLogP6.48
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.48
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-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea
CID 139814797
1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 139814813
1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814834
2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 175787230
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-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzo[f]benzotriazole-5,8-dione
CID 162700819
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 130324226
2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 12010655
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea (CID 137167471) is 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea is CC(C)(C)CC(C)(C)c1cc(NC(=O)Nc2ccccc2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea?
The InChIKey is NZPOPGUXPPPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-26(2,3)17-27(4,5)18-15-22(29-25(34)28-19-11-7-6-8-12-19)24(33)23(16-18)32-30-20-13-9-10-14-21(20)31-32/h6-16,33H,17H2,1-5H3,(H2,28,29,34).
What are the key properties of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea?
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea has a molecular weight of 457.58 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 137167471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).