1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol

C15H17N3O — CID 4254256

IUPAC1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol
SMILESC#CC(n1nnc2ccccc21)C1(O)CCCCC1
InChIInChI=1S/C15H17N3O/c1-2-14(15(19)10-6-3-7-11-15)18-13-9-5-4-8-12(13)16-17-18/h1,4-5,8-9,14,19H,3,6-7,10-11H2
InChIKeyXEHUWHYOIZFWRO-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.30
Rot. Bonds2

About 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol

1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol (PubChem CID 4254256) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol
PubChem CID4254256
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol
SMILESC#CC(n1nnc2ccccc21)C1(O)CCCCC1
InChIInChI=1S/C15H17N3O/c1-2-14(15(19)10-6-3-7-11-15)18-13-9-5-4-8-12(13)16-17-18/h1,4-5,8-9,14,19H,3,6-7,10-11H2
InChIKeyXEHUWHYOIZFWRO-UHFFFAOYSA-N
XLogP2.30
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 3819704
1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 30741863
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
1-[(Z)-1-(benzotriazol-1-yl)-2-methoxyethenyl]cyclopentan-1-ol
CID 26792996
1-[1-(azepan-1-yl)cyclohexyl]benzotriazole
CID 23852181
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(benzotriazol-1-yl)-N,N'-dicyclohexylmethanediamine
CID 3478782
[benzotriazol-1-yl(methoxy)methyl]-trimethylsilane
CID 3780985
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
1-[1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethyl]cycloheptan-1-ol
CID 103452132

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol (CID 4254256) is 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol is C#CC(n1nnc2ccccc21)C1(O)CCCCC1.
What is the InChIKey of 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol?
The InChIKey is XEHUWHYOIZFWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-14(15(19)10-6-3-7-11-15)18-13-9-5-4-8-12(13)16-17-18/h1,4-5,8-9,14,19H,3,6-7,10-11H2.
What are the key properties of 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol?
1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol has a molecular weight of 255.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 4254256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).