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

C6H9F2N3O — CID 167443426

IUPAC3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(OC(F)F)n[nH]1
InChIInChI=1S/C6H9F2N3O/c1-3(2)4-9-6(11-10-4)12-5(7)8/h3,5H,1-2H3,(H,9,10,11)
InChIKeyYZQRGEAUSZKOHF-UHFFFAOYSA-N
MW177.15 g/mol
LogP1.53
Rot. Bonds3

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

3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 167443426) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID167443426
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(OC(F)F)n[nH]1
InChIInChI=1S/C6H9F2N3O/c1-3(2)4-9-6(11-10-4)12-5(7)8/h3,5H,1-2H3,(H,9,10,11)
InChIKeyYZQRGEAUSZKOHF-UHFFFAOYSA-N
XLogP1.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole (CID 167443426) is 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(OC(F)F)n[nH]1.
What is the InChIKey of 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is YZQRGEAUSZKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c1-3(2)4-9-6(11-10-4)12-5(7)8/h3,5H,1-2H3,(H,9,10,11).
What are the key properties of 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole?
3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 177.15 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 167443426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).