1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea

C25H27N5O2 — CID 139814834

IUPAC1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cc(C(C)(C)C)cc(-n3nc4ccc(C)cc4n3)c2O)c1
InChIInChI=1S/C25H27N5O2/c1-15-7-6-8-18(11-15)26-24(32)27-21-13-17(25(3,4)5)14-22(23(21)31)30-28-19-10-9-16(2)12-20(19)29-30/h6-14,31H,1-5H3,(H2,26,27,32)
InChIKeyQOOZVEUSHGOFAJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.68
Rot. Bonds3

About 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea

1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 139814834) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID139814834
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cc(C(C)(C)C)cc(-n3nc4ccc(C)cc4n3)c2O)c1
InChIInChI=1S/C25H27N5O2/c1-15-7-6-8-18(11-15)26-24(32)27-21-13-17(25(3,4)5)14-22(23(21)31)30-28-19-10-9-16(2)12-20(19)29-30/h6-14,31H,1-5H3,(H2,26,27,32)
InChIKeyQOOZVEUSHGOFAJ-UHFFFAOYSA-N
XLogP5.68
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.68
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-5-methyl-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814839
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-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 139798230
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
CID 139814795
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
1-(3-methylphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 6468393
methyl 2-methyl-2-[(3-methylphenyl)carbamoylamino]propanoate
CID 3684111

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea (CID 139814834) is 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cc(C(C)(C)C)cc(-n3nc4ccc(C)cc4n3)c2O)c1.
What is the InChIKey of 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is QOOZVEUSHGOFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-15-7-6-8-18(11-15)26-24(32)27-21-13-17(25(3,4)5)14-22(23(21)31)30-28-19-10-9-16(2)12-20(19)29-30/h6-14,31H,1-5H3,(H2,26,27,32).
What are the key properties of 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea?
1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 429.52 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 139814834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).