2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid

C23H22N6O3 — CID 146318726

IUPAC2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(-n2nc3ccccc3n2)c1O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H17N3O3.C6H5N3/c1-17(2,3)11-8-10(16(22)23)9-14(15(11)21)20-18-12-6-4-5-7-13(12)19-20;1-2-4-6-5(3-1)7-9-8-6/h4-9,21H,1-3H3,(H,22,23);1-4H,(H,7,8,9)
InChIKeyPQMKUGKOISADDI-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.08
Rot. Bonds2

About 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid

2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid (PubChem CID 146318726) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
PubChem CID146318726
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(-n2nc3ccccc3n2)c1O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H17N3O3.C6H5N3/c1-17(2,3)11-8-10(16(22)23)9-14(15(11)21)20-18-12-6-4-5-7-13(12)19-20;1-2-4-6-5(3-1)7-9-8-6/h4-9,21H,1-3H3,(H,22,23);1-4H,(H,7,8,9)
InChIKeyPQMKUGKOISADDI-UHFFFAOYSA-N
XLogP4.08
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 141482753
2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
CID 139724860
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
The IUPAC name of 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid (CID 146318726) is 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid.
What is the SMILES notation for 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
The canonical SMILES for 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid is CC(C)(C)c1cc(C(=O)O)cc(-n2nc3ccccc3n2)c1O.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
The InChIKey is PQMKUGKOISADDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.C6H5N3/c1-17(2,3)11-8-10(16(22)23)9-14(15(11)21)20-18-12-6-4-5-7-13(12)19-20;1-2-4-6-5(3-1)7-9-8-6/h4-9,21H,1-3H3,(H,22,23);1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid?
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid has a molecular weight of 430.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid is sourced from PubChem (CID 146318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).