4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole

C12H12ClN3O3 — CID 83968048

IUPAC4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(CCl)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12ClN3O3/c1-17-6-12-15-14-11(5-13)16(12)8-2-3-9-10(4-8)19-7-18-9/h2-4H,5-7H2,1H3
InChIKeyFWLWABIZXZNGQD-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.88
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole

4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole (PubChem CID 83968048) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
PubChem CID83968048
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nnc(CCl)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12ClN3O3/c1-17-6-12-15-14-11(5-13)16(12)8-2-3-9-10(4-8)19-7-18-9/h2-4H,5-7H2,1H3
InChIKeyFWLWABIZXZNGQD-UHFFFAOYSA-N
XLogP1.88
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
CID 135192964
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole
CID 66081022
2-[4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-5-oxo-1,2,4-triazol-1-yl]-N-cyclobutylacetamide
CID 70711117
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987
1-(1,3-benzodioxol-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643208
1-[1-[4-(1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]azetidin-3-yl]-6-methyl-3,4-dihydro-2H-quinoline
CID 135177952
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053
2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968020
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
3-(1,3-benzodioxol-5-yl)-6-methoxy-2-methylquinazolin-4-one
CID 42507232

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole (CID 83968048) is 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole is COCc1nnc(CCl)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole?
The InChIKey is FWLWABIZXZNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-17-6-12-15-14-11(5-13)16(12)8-2-3-9-10(4-8)19-7-18-9/h2-4H,5-7H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole?
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole has a molecular weight of 281.70 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 83968048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).