4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole

C13H14ClN3O2 — CID 62401184

IUPAC4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
SMILESClCCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C13H14ClN3O2/c14-5-4-10-9-17(16-15-10)11-2-3-12-13(8-11)19-7-1-6-18-12/h2-3,8-9H,1,4-7H2
InChIKeyDKNGSSDTQCPSIQ-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.21
Rot. Bonds3

About 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole

4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole (PubChem CID 62401184) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
PubChem CID62401184
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
SMILESClCCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C13H14ClN3O2/c14-5-4-10-9-17(16-15-10)11-2-3-12-13(8-11)19-7-1-6-18-12/h2-3,8-9H,1,4-7H2
InChIKeyDKNGSSDTQCPSIQ-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 81448768
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
CID 116734811
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 166384443
4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole
CID 79786354
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]butan-1-amine
CID 106226655

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole (CID 62401184) is 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole is ClCCc1cn(-c2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
The InChIKey is DKNGSSDTQCPSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-5-4-10-9-17(16-15-10)11-2-3-12-13(8-11)19-7-1-6-18-12/h2-3,8-9H,1,4-7H2.
What are the key properties of 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole has a molecular weight of 279.73 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole is sourced from PubChem (CID 62401184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).