3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole

C13H14ClN3O2 — CID 55183116

IUPAC3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14ClN3O2/c1-9-15-16-13(14)17(9)5-4-10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4-7H2,1H3
InChIKeyDSOUTUXUZYCKOL-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.25
Rot. Bonds3

About 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole

3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole (PubChem CID 55183116) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole
PubChem CID55183116
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14ClN3O2/c1-9-15-16-13(14)17(9)5-4-10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4-7H2,1H3
InChIKeyDSOUTUXUZYCKOL-UHFFFAOYSA-N
XLogP2.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpyrimidin-4-one
CID 114581740
4-bromo-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylimidazole
CID 84611196
3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573235
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863354
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4-dimethylimidazole
CID 59037622
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-amine
CID 43315124
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]imidazolidine-2,4-dione
CID 79777063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole (CID 55183116) is 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole is Cc1nnc(Cl)n1CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole?
The InChIKey is DSOUTUXUZYCKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9-15-16-13(14)17(9)5-4-10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4-7H2,1H3.
What are the key properties of 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole?
3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole has a molecular weight of 279.73 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 55183116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).