1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol

C14H17Cl2N3O3 — CID 84590794

IUPAC1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol
SMILESOC(COC1CCOCC1)Cn1nnc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H17Cl2N3O3/c15-11-5-13-14(6-12(11)16)19(18-17-13)7-9(20)8-22-10-1-3-21-4-2-10/h5-6,9-10,20H,1-4,7-8H2
InChIKeyKRKWXZKCVLWTDU-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.29
Rot. Bonds5

About 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol

1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol (PubChem CID 84590794) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol
PubChem CID84590794
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol
SMILESOC(COC1CCOCC1)Cn1nnc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C14H17Cl2N3O3/c15-11-5-13-14(6-12(11)16)19(18-17-13)7-9(20)8-22-10-1-3-21-4-2-10/h5-6,9-10,20H,1-4,7-8H2
InChIKeyKRKWXZKCVLWTDU-UHFFFAOYSA-N
XLogP2.29
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol?
The IUPAC name of 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol (CID 84590794) is 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol.
What is the SMILES notation for 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol?
The canonical SMILES for 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol is OC(COC1CCOCC1)Cn1nnc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol?
The InChIKey is KRKWXZKCVLWTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c15-11-5-13-14(6-12(11)16)19(18-17-13)7-9(20)8-22-10-1-3-21-4-2-10/h5-6,9-10,20H,1-4,7-8H2.
What are the key properties of 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol?
1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol has a molecular weight of 346.21 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol is sourced from PubChem (CID 84590794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).