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

C16H17N3O2 — CID 3133140

IUPAC1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(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
InChIKeyRGCCDLNIENZMLH-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.18
Rot. Bonds5

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

1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 3133140) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
PubChem CID3133140
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(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
InChIKeyRGCCDLNIENZMLH-UHFFFAOYSA-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 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol (CID 3133140) is 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is RGCCDLNIENZMLH-UHFFFAOYSA-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.
What are the key properties of 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol?
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 1-(benzotriazol-1-yl)-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 3133140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).