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

C8H13F2N3 — CID 166500003

IUPAC1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CCC(F)F
InChIInChI=1S/C8H13F2N3/c1-6(2)8-11-5-12-13(8)4-3-7(9)10/h5-7H,3-4H2,1-2H3
InChIKeyLUEKJRIBSHYLDL-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.06
Rot. Bonds4

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

1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 166500003) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID166500003
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CCC(F)F
InChIInChI=1S/C8H13F2N3/c1-6(2)8-11-5-12-13(8)4-3-7(9)10/h5-7H,3-4H2,1-2H3
InChIKeyLUEKJRIBSHYLDL-UHFFFAOYSA-N
XLogP2.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole (CID 166500003) is 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1ncnn1CCC(F)F.
What is the InChIKey of 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is LUEKJRIBSHYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-6(2)8-11-5-12-13(8)4-3-7(9)10/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 189.21 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 166500003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).