4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole

C10H9N3O3 — CID 175991136

IUPAC4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole
SMILESc1cc2c(cc1OCc1cn[nH]n1)OCO2
InChIInChI=1S/C10H9N3O3/c1-2-9-10(16-6-15-9)3-8(1)14-5-7-4-11-13-12-7/h1-4H,5-6H2,(H,11,12,13)
InChIKeyBMXPDDGUNHCWRA-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.11
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole

4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole (PubChem CID 175991136) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole
PubChem CID175991136
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole
SMILESc1cc2c(cc1OCc1cn[nH]n1)OCO2
InChIInChI=1S/C10H9N3O3/c1-2-9-10(16-6-15-9)3-8(1)14-5-7-4-11-13-12-7/h1-4H,5-6H2,(H,11,12,13)
InChIKeyBMXPDDGUNHCWRA-UHFFFAOYSA-N
XLogP1.11
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine
CID 62450878
4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole
CID 31673534
[5-(1,3-benzodioxol-5-yloxymethyl)-2-pyridinyl]hydrazine
CID 55051241
7-(1,3-benzodioxol-5-yloxymethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42885339
4-(1,3-benzodioxol-5-yloxymethyl)-2-(3-fluorophenyl)-1,3-oxazole
CID 34060939
5-(1,3-benzodioxol-5-yloxymethyl)-N-ethyl-1,3-thiazol-2-amine
CID 79775055
4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole
CID 5303616
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
CID 79582670
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360
[5-(1,3-benzodioxol-5-yloxymethyl)-2-methoxyphenyl]methanamine
CID 65338592

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole (CID 175991136) is 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole is c1cc2c(cc1OCc1cn[nH]n1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole?
The InChIKey is BMXPDDGUNHCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-2-9-10(16-6-15-9)3-8(1)14-5-7-4-11-13-12-7/h1-4H,5-6H2,(H,11,12,13).
What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole?
4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole has a molecular weight of 219.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole is sourced from PubChem (CID 175991136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).