2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol

C17H20ClN3O — CID 155680078

IUPAC2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC=CC(C)(n2nc3ccc(Cl)cc3n2)C1O
InChIInChI=1S/C17H20ClN3O/c1-16(2,3)12-6-5-9-17(4,15(12)22)21-19-13-8-7-11(18)10-14(13)20-21/h5-10,15,22H,1-4H3
InChIKeyNLRWKSCZVLEFFQ-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.70
Rot. Bonds1

About 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 155680078) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID155680078
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC=CC(C)(n2nc3ccc(Cl)cc3n2)C1O
InChIInChI=1S/C17H20ClN3O/c1-16(2,3)12-6-5-9-17(4,15(12)22)21-19-13-8-7-11(18)10-14(13)20-21/h5-10,15,22H,1-4H3
InChIKeyNLRWKSCZVLEFFQ-UHFFFAOYSA-N
XLogP3.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 57193432
1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine
CID 154268218
2,3-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 19611890
4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
CID 3014188
2,3-ditert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 22165805
6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol
CID 140882587
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087
[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
CID 154426541
6-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol
CID 154015278
[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
CID 67843311
[2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)phenyl] propanoate
CID 57155541

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol (CID 155680078) is 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC=CC(C)(n2nc3ccc(Cl)cc3n2)C1O.
What is the InChIKey of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is NLRWKSCZVLEFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-16(2,3)12-6-5-9-17(4,15(12)22)21-19-13-8-7-11(18)10-14(13)20-21/h5-10,15,22H,1-4H3.
What are the key properties of 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol?
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 317.82 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 155680078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).