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

C17H20ClN3O — CID 140882587

IUPAC6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol
SMILESCCCCC1(n2nc3ccc(Cl)cc3n2)C=C(C)C=CC1O
InChIInChI=1S/C17H20ClN3O/c1-3-4-9-17(11-12(2)5-8-16(17)22)21-19-14-7-6-13(18)10-15(14)20-21/h5-8,10-11,16,22H,3-4,9H2,1-2H3
InChIKeyPZUUIPZVLNBUAA-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.85
Rot. Bonds4

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

6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol (PubChem CID 140882587) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol
PubChem CID140882587
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol
SMILESCCCCC1(n2nc3ccc(Cl)cc3n2)C=C(C)C=CC1O
InChIInChI=1S/C17H20ClN3O/c1-3-4-9-17(11-12(2)5-8-16(17)22)21-19-14-7-6-13(18)10-15(14)20-21/h5-8,10-11,16,22H,3-4,9H2,1-2H3
InChIKeyPZUUIPZVLNBUAA-UHFFFAOYSA-N
XLogP3.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol (CID 140882587) is 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol is CCCCC1(n2nc3ccc(Cl)cc3n2)C=C(C)C=CC1O.
What is the InChIKey of 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is PZUUIPZVLNBUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-3-4-9-17(11-12(2)5-8-16(17)22)21-19-14-7-6-13(18)10-15(14)20-21/h5-8,10-11,16,22H,3-4,9H2,1-2H3.
What are the key properties of 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol?
6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 317.82 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 140882587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).