1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole

C11H11N3O — CID 40527015

IUPAC1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
SMILESC#C[C@H](OCC)n1nnc2ccccc21
InChIInChI=1S/C11H11N3O/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14/h1,5-8,11H,4H2,2H3/t11-/m0/s1
InChIKeyAWZFBWSBIRBMNW-NSHDSACASA-N
MW201.23 g/mol
LogP1.60
Rot. Bonds3

About 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole

1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole (PubChem CID 40527015) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole.

Molecular Properties

Compound Name1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
PubChem CID40527015
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
SMILESC#C[C@H](OCC)n1nnc2ccccc21
InChIInChI=1S/C11H11N3O/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14/h1,5-8,11H,4H2,2H3/t11-/m0/s1
InChIKeyAWZFBWSBIRBMNW-NSHDSACASA-N
XLogP1.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dibromo-1-ethoxypropyl)benzotriazole
CID 3794280
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-[ethoxy-(4-methylphenyl)methyl]benzotriazole
CID 3845399
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
1-[ethoxy-(2-methoxyphenyl)methyl]benzotriazole
CID 3641225
1-[ethoxy(thiophen-2-yl)methyl]benzotriazole
CID 3742071
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
1-[3,3-diethoxy-1-(3-methylphenyl)propyl]benzotriazole
CID 10497309
ethyl 4-(benzotriazol-1-yl)-4-ethoxy-2-piperidin-1-ylbutanoate
CID 10970442
1-[1-(benzotriazol-1-yl)prop-2-ynyl]cyclohexan-1-ol
CID 4254256

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole?
The IUPAC name of 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole (CID 40527015) is 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole.
What is the SMILES notation for 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole?
The canonical SMILES for 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole is C#C[C@H](OCC)n1nnc2ccccc21.
What is the InChIKey of 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole?
The InChIKey is AWZFBWSBIRBMNW-NSHDSACASA-N. The full InChI is InChI=1S/C11H11N3O/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14/h1,5-8,11H,4H2,2H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole?
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole has a molecular weight of 201.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole is sourced from PubChem (CID 40527015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).