1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole

C8H13F2N3O — CID 166500553

IUPAC1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CCOC(F)F
InChIInChI=1S/C8H13F2N3O/c1-6(2)7-11-5-12-13(7)3-4-14-8(9)10/h5-6,8H,3-4H2,1-2H3
InChIKeySJPFRRONXJUCJT-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole

1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 166500553) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID166500553
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CCOC(F)F
InChIInChI=1S/C8H13F2N3O/c1-6(2)7-11-5-12-13(7)3-4-14-8(9)10/h5-6,8H,3-4H2,1-2H3
InChIKeySJPFRRONXJUCJT-UHFFFAOYSA-N
XLogP1.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole (CID 166500553) is 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole is CC(C)c1ncnn1CCOC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is SJPFRRONXJUCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-6(2)7-11-5-12-13(7)3-4-14-8(9)10/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 205.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 166500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).