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

C8H13F2N3 — CID 126709480

IUPAC1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CC(C)(F)F
InChIInChI=1S/C8H13F2N3/c1-6(2)7-11-5-12-13(7)4-8(3,9)10/h5-6H,4H2,1-3H3
InChIKeyHEAOGBNIWJNVCS-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.06
Rot. Bonds3

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

1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 126709480) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID126709480
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ncnn1CC(C)(F)F
InChIInChI=1S/C8H13F2N3/c1-6(2)7-11-5-12-13(7)4-8(3,9)10/h5-6H,4H2,1-3H3
InChIKeyHEAOGBNIWJNVCS-UHFFFAOYSA-N
XLogP2.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole (CID 126709480) is 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1ncnn1CC(C)(F)F.
What is the InChIKey of 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is HEAOGBNIWJNVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-6(2)7-11-5-12-13(7)4-8(3,9)10/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole?
1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 189.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 126709480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).