4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole

C13H14ClN3O2 — CID 112717204

IUPAC4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
SMILESCC(Cc1cn[nH]n1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H14ClN3O2/c1-8(4-9-7-15-17-16-9)10-5-12-13(6-11(10)14)19-3-2-18-12/h5-8H,2-4H2,1H3,(H,15,16,17)
InChIKeyOCEZOXCVZQMQRP-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.58
Rot. Bonds3

About 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole

4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole (PubChem CID 112717204) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
PubChem CID112717204
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole
SMILESCC(Cc1cn[nH]n1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C13H14ClN3O2/c1-8(4-9-7-15-17-16-9)10-5-12-13(6-11(10)14)19-3-2-18-12/h5-8H,2-4H2,1H3,(H,15,16,17)
InChIKeyOCEZOXCVZQMQRP-UHFFFAOYSA-N
XLogP2.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-chloro-2,3,4-trimethoxyphenyl)propyl]-2H-triazole
CID 112717614
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
6-chloro-7-[(Z)-hex-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922291
4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
CID 112719483
6-chloro-7-[(Z)-hept-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922297
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
5-amino-2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)heptan-4-ol
CID 83922311
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2H-triazole-4-carboxamide
CID 47367693
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,3-dimethylpentan-1-amine
CID 114874266

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole (CID 112717204) is 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole is CC(Cc1cn[nH]n1)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole?
The InChIKey is OCEZOXCVZQMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8(4-9-7-15-17-16-9)10-5-12-13(6-11(10)14)19-3-2-18-12/h5-8H,2-4H2,1H3,(H,15,16,17).
What are the key properties of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole?
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole has a molecular weight of 279.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]-2H-triazole is sourced from PubChem (CID 112717204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).