(2S)-1-(benzotriazol-2-yl)propan-2-ol

C9H11N3O — CID 101424001

IUPAC(2S)-1-(benzotriazol-2-yl)propan-2-ol
SMILESC[C@H](O)Cn1nc2ccccc2n1
InChIInChI=1S/C9H11N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5,7,13H,6H2,1H3/t7-/m0/s1
InChIKeyAEPCUCKPBLFVIU-ZETCQYMHSA-N
MW177.21 g/mol
LogP0.81
Rot. Bonds2

About (2S)-1-(benzotriazol-2-yl)propan-2-ol

(2S)-1-(benzotriazol-2-yl)propan-2-ol (PubChem CID 101424001) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (2S)-1-(benzotriazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzotriazol-2-yl)propan-2-ol
PubChem CID101424001
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(2S)-1-(benzotriazol-2-yl)propan-2-ol
SMILESC[C@H](O)Cn1nc2ccccc2n1
InChIInChI=1S/C9H11N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5,7,13H,6H2,1H3/t7-/m0/s1
InChIKeyAEPCUCKPBLFVIU-ZETCQYMHSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzotriazol-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-(benzotriazol-2-yl)propan-2-ol (CID 101424001) is (2S)-1-(benzotriazol-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzotriazol-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(benzotriazol-2-yl)propan-2-ol is C[C@H](O)Cn1nc2ccccc2n1.
What is the InChIKey of (2S)-1-(benzotriazol-2-yl)propan-2-ol?
The InChIKey is AEPCUCKPBLFVIU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7(13)6-12-10-8-4-2-3-5-9(8)11-12/h2-5,7,13H,6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-(benzotriazol-2-yl)propan-2-ol?
(2S)-1-(benzotriazol-2-yl)propan-2-ol has a molecular weight of 177.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzotriazol-2-yl)propan-2-ol is sourced from PubChem (CID 101424001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).