1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole

C12H11F2N3O2 — CID 175144005

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole
SMILESCCCc1cn(-c2ccc3c(c2)OC(F)(F)O3)nn1
InChIInChI=1S/C12H11F2N3O2/c1-2-3-8-7-17(16-15-8)9-4-5-10-11(6-9)19-12(13,14)18-10/h4-7H,2-3H2,1H3
InChIKeyOHMJPMCJYQOPPZ-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.54
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole (PubChem CID 175144005) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole
PubChem CID175144005
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole
SMILESCCCc1cn(-c2ccc3c(c2)OC(F)(F)O3)nn1
InChIInChI=1S/C12H11F2N3O2/c1-2-3-8-7-17(16-15-8)9-4-5-10-11(6-9)19-12(13,14)18-10/h4-7H,2-3H2,1H3
InChIKeyOHMJPMCJYQOPPZ-UHFFFAOYSA-N
XLogP2.54
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole (CID 175144005) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole is CCCc1cn(-c2ccc3c(c2)OC(F)(F)O3)nn1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole?
The InChIKey is OHMJPMCJYQOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-2-3-8-7-17(16-15-8)9-4-5-10-11(6-9)19-12(13,14)18-10/h4-7H,2-3H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole has a molecular weight of 267.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propyltriazole is sourced from PubChem (CID 175144005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).