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

C13H11F4N3O3 — CID 72894605

IUPAC1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole
SMILESFC(F)C(F)(F)COCc1ncnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H11F4N3O3/c14-12(15)13(16,17)5-21-4-11-18-6-19-20(11)8-1-2-9-10(3-8)23-7-22-9/h1-3,6,12H,4-5,7H2
InChIKeyOSNNQDVAKQGNOZ-UHFFFAOYSA-N
MW333.24 g/mol
LogP2.41
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole (PubChem CID 72894605) has the molecular formula C13H11F4N3O3 and a molecular weight of 333.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole
PubChem CID72894605
Molecular FormulaC13H11F4N3O3
Molecular Weight333.24 g/mol
Exact Mass333.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole
SMILESFC(F)C(F)(F)COCc1ncnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H11F4N3O3/c14-12(15)13(16,17)5-21-4-11-18-6-19-20(11)8-1-2-9-10(3-8)23-7-22-9/h1-3,6,12H,4-5,7H2
InChIKeyOSNNQDVAKQGNOZ-UHFFFAOYSA-N
XLogP2.41
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[1-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine
CID 72844103
1-(1,3-benzodioxol-5-yl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 72922355
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2S)-2-methyloxolan-2-yl]-1,2,4-triazole
CID 97144720
1-(1,3-benzodioxol-5-yl)-3-isobutyl-5-(3-methyloxetan-3-yl)-1H-1,2,4-triazole
CID 131915868
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2,4-triazole
CID 89734403
N-(1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589810
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589960
N-(1,3-benzodioxol-5-yl)-1-(3,4-difluorophenyl)-1,2,4-triazol-3-amine
CID 134589988
1-[2-[3-(Difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethanol
CID 154406883
(2R)-2-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methylazepane
CID 129613687
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 43524711
N-{[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4-fluoroaniline
CID 50953026

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole (CID 72894605) is 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole is FC(F)C(F)(F)COCc1ncnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole?
The InChIKey is OSNNQDVAKQGNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O3/c14-12(15)13(16,17)5-21-4-11-18-6-19-20(11)8-1-2-9-10(3-8)23-7-22-9/h1-3,6,12H,4-5,7H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole has a molecular weight of 333.24 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 72894605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).