5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole

C7H9F2N3 — CID 176683135

IUPAC5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C1CC1(F)F
InChIInChI=1S/C7H9F2N3/c1-4(5-2-7(5,8)9)6-10-3-11-12-6/h3-5H,2H2,1H3,(H,10,11,12)
InChIKeyOTQNDOJEQRSFIM-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.56
Rot. Bonds2

About 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole

5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole (PubChem CID 176683135) has the molecular formula C7H9F2N3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole
PubChem CID176683135
Molecular FormulaC7H9F2N3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C1CC1(F)F
InChIInChI=1S/C7H9F2N3/c1-4(5-2-7(5,8)9)6-10-3-11-12-6/h3-5H,2H2,1H3,(H,10,11,12)
InChIKeyOTQNDOJEQRSFIM-UHFFFAOYSA-N
XLogP1.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Isopropyl-1H-1,2,4-triazole
CID 21547708
3-cyclopropyl-1H-1,2,4-triazole
CID 19608838
3-Cyclobutyl-1H-1,2,4-triazole
CID 19067937
5-butyl-1H-1,2,4-triazole
CID 558187
5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 67065776
5-(1,1-difluoropropyl)-1H-1,2,4-triazole
CID 67570870
5-(3-fluoropropyl)-1H-1,2,4-triazole
CID 67571226
5-(1-fluoropropyl)-1H-1,2,4-triazole
CID 67572104
5-(1,1,1-trifluoropropan-2-yl)-1H-1,2,4-triazole
CID 83381934
5-(1,2,2,3,3-pentafluoropropyl)-1H-1,2,4-triazole
CID 87848138
5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole
CID 141219843
5-[(2,2-difluorocyclopropyl)methyl]-1H-1,2,4-triazole
CID 141691889

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole (CID 176683135) is 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole is CC(c1ncn[nH]1)C1CC1(F)F.
What is the InChIKey of 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole?
The InChIKey is OTQNDOJEQRSFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3/c1-4(5-2-7(5,8)9)6-10-3-11-12-6/h3-5H,2H2,1H3,(H,10,11,12).
What are the key properties of 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole?
5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole has a molecular weight of 173.17 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluorocyclopropyl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 176683135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).