3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole

C7H11F2N3O — CID 176683160

IUPAC3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(OCC(F)F)n[nH]1
InChIInChI=1S/C7H11F2N3O/c1-4(2)6-10-7(12-11-6)13-3-5(8)9/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyCPPHEERWIMJXMQ-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.57
Rot. Bonds4

About 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole

3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 176683160) has the molecular formula C7H11F2N3O and a molecular weight of 191.18 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID176683160
Molecular FormulaC7H11F2N3O
Molecular Weight191.18 g/mol
Exact Mass191.09
IUPAC Name3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(OCC(F)F)n[nH]1
InChIInChI=1S/C7H11F2N3O/c1-4(2)6-10-7(12-11-6)13-3-5(8)9/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyCPPHEERWIMJXMQ-UHFFFAOYSA-N
XLogP1.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole (CID 176683160) is 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(OCC(F)F)n[nH]1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is CPPHEERWIMJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O/c1-4(2)6-10-7(12-11-6)13-3-5(8)9/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 191.18 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 176683160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).