4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole

C12H12ClN3O — CID 121208805

IUPAC4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole
SMILESClCc1cn(Cc2ccc3c(c2)CCO3)nn1
InChIInChI=1S/C12H12ClN3O/c13-6-11-8-16(15-14-11)7-9-1-2-12-10(5-9)3-4-17-12/h1-2,5,8H,3-4,6-7H2
InChIKeyBDNMOIPWHWHTQU-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.00
Rot. Bonds3

About 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole

4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole (PubChem CID 121208805) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole
PubChem CID121208805
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole
SMILESClCc1cn(Cc2ccc3c(c2)CCO3)nn1
InChIInChI=1S/C12H12ClN3O/c13-6-11-8-16(15-14-11)7-9-1-2-12-10(5-9)3-4-17-12/h1-2,5,8H,3-4,6-7H2
InChIKeyBDNMOIPWHWHTQU-UHFFFAOYSA-N
XLogP2.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]methanamine
CID 65446119
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
magnesium;5-ethyl-2,3-dihydro-1-benzofuran;bromide
CID 156847219
[1-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887006
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazole-4-carboxamide
CID 146136216
[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
CID 62053944
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
2-(4-chlorophenyl)-5-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 9126836
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]ethanamine
CID 114419969
5-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylpyrimidin-2-amine
CID 171328577

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole (CID 121208805) is 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole is ClCc1cn(Cc2ccc3c(c2)CCO3)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole?
The InChIKey is BDNMOIPWHWHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-6-11-8-16(15-14-11)7-9-1-2-12-10(5-9)3-4-17-12/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole?
4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole has a molecular weight of 249.70 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)triazole is sourced from PubChem (CID 121208805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).