(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol

C11H15N3O — CID 96582709

IUPAC(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol
SMILESCc1cc2nnn([C@@H](C)CO)c2cc1C
InChIInChI=1S/C11H15N3O/c1-7-4-10-11(5-8(7)2)14(13-12-10)9(3)6-15/h4-5,9,15H,6H2,1-3H3/t9-/m0/s1
InChIKeyOVALSEQGHGYNES-VIFPVBQESA-N
MW205.26 g/mol
LogP1.60
Rot. Bonds2

About (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol

(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol (PubChem CID 96582709) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol
PubChem CID96582709
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol
SMILESCc1cc2nnn([C@@H](C)CO)c2cc1C
InChIInChI=1S/C11H15N3O/c1-7-4-10-11(5-8(7)2)14(13-12-10)9(3)6-15/h4-5,9,15H,6H2,1-3H3/t9-/m0/s1
InChIKeyOVALSEQGHGYNES-VIFPVBQESA-N
XLogP1.60
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol?
The IUPAC name of (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol (CID 96582709) is (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol?
The canonical SMILES for (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol is Cc1cc2nnn([C@@H](C)CO)c2cc1C.
What is the InChIKey of (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol?
The InChIKey is OVALSEQGHGYNES-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O/c1-7-4-10-11(5-8(7)2)14(13-12-10)9(3)6-15/h4-5,9,15H,6H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol?
(2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol has a molecular weight of 205.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dimethylbenzotriazol-1-yl)propan-1-ol is sourced from PubChem (CID 96582709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).