2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol

C16H21N3O — CID 4680399

IUPAC2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol
SMILESC=CC(C(O)C1CCCCC1)n1nnc2ccccc21
InChIInChI=1S/C16H21N3O/c1-2-14(16(20)12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17-18-19/h2,6-7,10-12,14,16,20H,1,3-5,8-9H2
InChIKeyIKQLLAVQVNOBQS-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.10
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol

2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol (PubChem CID 4680399) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol
PubChem CID4680399
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol
SMILESC=CC(C(O)C1CCCCC1)n1nnc2ccccc21
InChIInChI=1S/C16H21N3O/c1-2-14(16(20)12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17-18-19/h2,6-7,10-12,14,16,20H,1,3-5,8-9H2
InChIKeyIKQLLAVQVNOBQS-UHFFFAOYSA-N
XLogP3.10
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine
CID 3478782
1-(benzotriazol-1-yl)prop-2-enyliminophosphanium
CID 173283715
N-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)but-3-enyl]-4-methylaniline
CID 44890597
1-(1-cyclohexylprop-1-enyl)benzotriazole
CID 3753797
1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 30741863
1-[2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 3819704
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(5-chloropent-1-en-3-yl)benzotriazole
CID 4556239
benzotriazol-1-yl-(1-cyclopropylsulfonylpiperidin-4-yl)methanol
CID 25000512
1-[1-(4-chlorophenyl)prop-2-enyl]benzotriazole
CID 102308449
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
CID 28661303
1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol
CID 4254256

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol?
The IUPAC name of 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol (CID 4680399) is 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol is C=CC(C(O)C1CCCCC1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol?
The InChIKey is IKQLLAVQVNOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-14(16(20)12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17-18-19/h2,6-7,10-12,14,16,20H,1,3-5,8-9H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol?
2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol has a molecular weight of 271.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol is sourced from PubChem (CID 4680399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).