1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea

C26H29N5O2 — CID 139814813

IUPAC1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCCC(C)(C)c1cc(NC(=O)Nc2ccc(C)cc2)c(O)c(-n2nc3ccc(C)cc3n2)c1
InChIInChI=1S/C26H29N5O2/c1-6-26(4,5)18-14-22(28-25(33)27-19-10-7-16(2)8-11-19)24(32)23(15-18)31-29-20-12-9-17(3)13-21(20)30-31/h7-15,32H,6H2,1-5H3,(H2,27,28,33)
InChIKeyPYWCWEUTGMMDJQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.07
Rot. Bonds5

About 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea

1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 139814813) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID139814813
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCCC(C)(C)c1cc(NC(=O)Nc2ccc(C)cc2)c(O)c(-n2nc3ccc(C)cc3n2)c1
InChIInChI=1S/C26H29N5O2/c1-6-26(4,5)18-14-22(28-25(33)27-19-10-7-16(2)8-11-19)24(32)23(15-18)31-29-20-12-9-17(3)13-21(20)30-31/h7-15,32H,6H2,1-5H3,(H2,27,28,33)
InChIKeyPYWCWEUTGMMDJQ-UHFFFAOYSA-N
XLogP6.07
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-phenylurea
CID 139814797
1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814834
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
CID 137167471
1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814839
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
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4-methylphenol
CID 157340396
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
CID 139814795
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
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
1-[2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazol-5-yl]butane-1,2-dione
CID 163901853
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea (CID 139814813) is 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea is CCC(C)(C)c1cc(NC(=O)Nc2ccc(C)cc2)c(O)c(-n2nc3ccc(C)cc3n2)c1.
What is the InChIKey of 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is PYWCWEUTGMMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-6-26(4,5)18-14-22(28-25(33)27-19-10-7-16(2)8-11-19)24(32)23(15-18)31-29-20-12-9-17(3)13-21(20)30-31/h7-15,32H,6H2,1-5H3,(H2,27,28,33).
What are the key properties of 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 443.55 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 139814813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).