(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol

C16H17N3O2 — CID 949883

IUPAC(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)Cn1nnc2ccccc21
InChIInChI=1S/C16H17N3O2/c1-12-6-2-5-9-16(12)21-11-13(20)10-19-15-8-4-3-7-14(15)17-18-19/h2-9,13,20H,10-11H2,1H3/t13-/m0/s1
InChIKeyRGCCDLNIENZMLH-ZDUSSCGKSA-N
MW283.33 g/mol
LogP2.18
Rot. Bonds5

About (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol

(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 949883) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
PubChem CID949883
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)Cn1nnc2ccccc21
InChIInChI=1S/C16H17N3O2/c1-12-6-2-5-9-16(12)21-11-13(20)10-19-15-8-4-3-7-14(15)17-18-19/h2-9,13,20H,10-11H2,1H3/t13-/m0/s1
InChIKeyRGCCDLNIENZMLH-ZDUSSCGKSA-N
XLogP2.18
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol (CID 949883) is (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is RGCCDLNIENZMLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-6-2-5-9-16(12)21-11-13(20)10-19-15-8-4-3-7-14(15)17-18-19/h2-9,13,20H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 283.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 949883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).