3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol

C13H15Cl2N3O3 — CID 167947178

IUPAC3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol
SMILESOC(Cn1nnc2cc(Cl)c(Cl)cc21)CC1(O)CCOC1
InChIInChI=1S/C13H15Cl2N3O3/c14-9-3-11-12(4-10(9)15)18(17-16-11)6-8(19)5-13(20)1-2-21-7-13/h3-4,8,19-20H,1-2,5-7H2
InChIKeyPVUCKWRXTAGAQJ-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.64
Rot. Bonds4

About 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol

3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol (PubChem CID 167947178) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol
PubChem CID167947178
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol
SMILESOC(Cn1nnc2cc(Cl)c(Cl)cc21)CC1(O)CCOC1
InChIInChI=1S/C13H15Cl2N3O3/c14-9-3-11-12(4-10(9)15)18(17-16-11)6-8(19)5-13(20)1-2-21-7-13/h3-4,8,19-20H,1-2,5-7H2
InChIKeyPVUCKWRXTAGAQJ-UHFFFAOYSA-N
XLogP1.64
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Benzotriazole, 5,6-dichloro-1-beta-D-ribofuranosyl-
CID 506146
5,6-Dichloro-1-pentofuranosyl-1h-benzotriazole
CID 275783
(2R,3R,4S,5R)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166124037
(2R,3R,4S)-2-(4,6-dichlorobenzotriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171471779
[(2R,3R,4R,5R)-5-(4,6-dichlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 174224827
(2R,3S,5R)-5-(5,6-dichlorobenzotriazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14581966
[(2R,3S,4R,5R)-5-(5-chlorobenzotriazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 15613699
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5,6-dichlorobenzotriazol-1-yl)oxolan-2-yl]methyl acetate
CID 21817764
[(2R,6S)-6-(5,6-dichlorobenzotriazol-1-yl)oxan-2-yl]methanol
CID 21817917
[(2S,6S)-6-(5,6-dichlorobenzotriazol-1-yl)oxan-2-yl]methanol
CID 21817920
1-[(5,6-Dichlorobenzotriazol-1-yl)methyl]cyclohexan-1-ol
CID 75434033
1-(5,6-Dichlorobenzotriazol-1-yl)-3-(oxan-4-yloxy)propan-2-ol
CID 84590794

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol?
The IUPAC name of 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol (CID 167947178) is 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol.
What is the SMILES notation for 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol?
The canonical SMILES for 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol is OC(Cn1nnc2cc(Cl)c(Cl)cc21)CC1(O)CCOC1.
What is the InChIKey of 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol?
The InChIKey is PVUCKWRXTAGAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c14-9-3-11-12(4-10(9)15)18(17-16-11)6-8(19)5-13(20)1-2-21-7-13/h3-4,8,19-20H,1-2,5-7H2.
What are the key properties of 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol?
3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol has a molecular weight of 332.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6-dichlorobenzotriazol-1-yl)-2-hydroxypropyl]oxolan-3-ol is sourced from PubChem (CID 167947178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).