1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

C16H18F3N3O3 — CID 72838298

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCOCCc1nc(CCC(F)(F)F)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H18F3N3O3/c1-23-7-5-14-20-15(4-6-16(17,18)19)22(21-14)11-2-3-12-13(10-11)25-9-8-24-12/h2-3,10H,4-9H2,1H3
InChIKeyBGGSMDKWRNMVAK-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.72
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 72838298) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID72838298
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCOCCc1nc(CCC(F)(F)F)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H18F3N3O3/c1-23-7-5-14-20-15(4-6-16(17,18)19)22(21-14)11-2-3-12-13(10-11)25-9-8-24-12/h2-3,10H,4-9H2,1H3
InChIKeyBGGSMDKWRNMVAK-UHFFFAOYSA-N
XLogP2.72
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960807
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 72882531
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3891645
1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 162440134
1-(1,3-benzodioxol-5-yl)-5-(2-imidazol-1-ylethyl)-3-(2-phenylethyl)-1,2,4-triazole
CID 50956326
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
CID 131908242
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 131916591
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56868695
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 72838298) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is COCCc1nc(CCC(F)(F)F)n(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is BGGSMDKWRNMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-23-7-5-14-20-15(4-6-16(17,18)19)22(21-14)11-2-3-12-13(10-11)25-9-8-24-12/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 357.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 72838298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).