(1R)-1-(benzotriazol-1-yl)propan-1-ol

C9H11N3O — CID 640749

IUPAC(1R)-1-(benzotriazol-1-yl)propan-1-ol
SMILESCC[C@@H](O)n1nnc2ccccc21
InChIInChI=1S/C9H11N3O/c1-2-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6,9,13H,2H2,1H3/t9-/m1/s1
InChIKeyPCIUCMMJMCTRFX-SECBINFHSA-N
MW177.21 g/mol
LogP1.33
Rot. Bonds2

About (1R)-1-(benzotriazol-1-yl)propan-1-ol

(1R)-1-(benzotriazol-1-yl)propan-1-ol (PubChem CID 640749) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (1R)-1-(benzotriazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1R)-1-(benzotriazol-1-yl)propan-1-ol
PubChem CID640749
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(1R)-1-(benzotriazol-1-yl)propan-1-ol
SMILESCC[C@@H](O)n1nnc2ccccc21
InChIInChI=1S/C9H11N3O/c1-2-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6,9,13H,2H2,1H3/t9-/m1/s1
InChIKeyPCIUCMMJMCTRFX-SECBINFHSA-N
XLogP1.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3780036
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
N-[2-(benzotriazol-1-yl)propyl]pentan-3-amine
CID 62561970
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-[(1S)-1-ethoxyprop-2-ynyl]benzotriazole
CID 40527015
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
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4-[1-(benzotriazol-1-yl)propyl]morpholine
CID 4639790

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(benzotriazol-1-yl)propan-1-ol?
The IUPAC name of (1R)-1-(benzotriazol-1-yl)propan-1-ol (CID 640749) is (1R)-1-(benzotriazol-1-yl)propan-1-ol.
What is the SMILES notation for (1R)-1-(benzotriazol-1-yl)propan-1-ol?
The canonical SMILES for (1R)-1-(benzotriazol-1-yl)propan-1-ol is CC[C@@H](O)n1nnc2ccccc21.
What is the InChIKey of (1R)-1-(benzotriazol-1-yl)propan-1-ol?
The InChIKey is PCIUCMMJMCTRFX-SECBINFHSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6,9,13H,2H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-(benzotriazol-1-yl)propan-1-ol?
(1R)-1-(benzotriazol-1-yl)propan-1-ol has a molecular weight of 177.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(benzotriazol-1-yl)propan-1-ol is sourced from PubChem (CID 640749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).