3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C11H8F3N3O2 — CID 72837194

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)10-15-9(16-17-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,15,16,17)
InChIKeyPFYDPGQGPPNYSK-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.26
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 72837194) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID72837194
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)10-15-9(16-17-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,15,16,17)
InChIKeyPFYDPGQGPPNYSK-UHFFFAOYSA-N
XLogP2.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 98018882
2-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 121499050
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 2525060
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821
1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
CID 175727251
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56868695
3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167938781
3-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 56702064
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-amine
CID 82079467
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine
CID 178015706
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
CID 136692120

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 72837194) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(-c2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is PFYDPGQGPPNYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)10-15-9(16-17-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,15,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 271.20 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 72837194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).