1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

C16H18N6O3 — CID 97272502

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCOCCc1nc([C@@H](C)n2cncn2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H18N6O3/c1-11(21-9-17-8-18-21)16-19-15(5-6-23-2)20-22(16)12-3-4-13-14(7-12)25-10-24-13/h3-4,7-9,11H,5-6,10H2,1-2H3/t11-/m1/s1
InChIKeyASSOPRYTJBRTMM-LLVKDONJSA-N
MW342.36 g/mol
LogP1.39
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (PubChem CID 97272502) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
PubChem CID97272502
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCOCCc1nc([C@@H](C)n2cncn2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H18N6O3/c1-11(21-9-17-8-18-21)16-19-15(5-6-23-2)20-22(16)12-3-4-13-14(7-12)25-10-24-13/h3-4,7-9,11H,5-6,10H2,1-2H3/t11-/m1/s1
InChIKeyASSOPRYTJBRTMM-LLVKDONJSA-N
XLogP1.39
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 95119618
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 72838298
(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine
CID 95130911
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfanylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
CID 72875110
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
CID 95137669
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352016
1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 16788265
1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
CID 50956326
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (CID 97272502) is 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is COCCc1nc([C@@H](C)n2cncn2)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The InChIKey is ASSOPRYTJBRTMM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-11(21-9-17-8-18-21)16-19-15(5-6-23-2)20-22(16)12-3-4-13-14(7-12)25-10-24-13/h3-4,7-9,11H,5-6,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole has a molecular weight of 342.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 97272502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).