1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol

C22H29N3O — CID 73011049

IUPAC1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol
SMILESCCCCCc1cc(CC(O)CCC)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H29N3O/c1-3-5-6-10-17-13-18(16-20(26)9-4-2)15-19(14-17)25-23-21-11-7-8-12-22(21)24-25/h7-8,11-15,20,26H,3-6,9-10,16H2,1-2H3
InChIKeyKNQFGKYCUMPAHP-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.86
Rot. Bonds9

About 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol

1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol (PubChem CID 73011049) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol.

Molecular Properties

Compound Name1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol
PubChem CID73011049
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol
SMILESCCCCCc1cc(CC(O)CCC)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H29N3O/c1-3-5-6-10-17-13-18(16-20(26)9-4-2)15-19(14-17)25-23-21-11-7-8-12-22(21)24-25/h7-8,11-15,20,26H,3-6,9-10,16H2,1-2H3
InChIKeyKNQFGKYCUMPAHP-UHFFFAOYSA-N
XLogP4.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole
CID 155385159
5-octyl-2-phenylbenzotriazole
CID 174311499
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
[3-(benzotriazol-2-yl)-2-hydroxy-5-pentylphenyl]-phenylmethanone
CID 66970167
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
CID 70134658
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
2-decan-5-ylbenzotriazole
CID 10264563
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol?
The IUPAC name of 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol (CID 73011049) is 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol.
What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol?
The canonical SMILES for 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol is CCCCCc1cc(CC(O)CCC)cc(-n2nc3ccccc3n2)c1.
What is the InChIKey of 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol?
The InChIKey is KNQFGKYCUMPAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-5-6-10-17-13-18(16-20(26)9-4-2)15-19(14-17)25-23-21-11-7-8-12-22(21)24-25/h7-8,11-15,20,26H,3-6,9-10,16H2,1-2H3.
What are the key properties of 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol?
1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol has a molecular weight of 351.49 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol is sourced from PubChem (CID 73011049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).