4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole

C13H13F2N3 — CID 129124767

IUPAC4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole
SMILESC[C@@H]1C[C@@]1(Cn1cnnc1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3/c1-9-5-13(9,6-18-7-16-17-8-18)11-3-2-10(14)4-12(11)15/h2-4,7-9H,5-6H2,1H3/t9-,13+/m1/s1
InChIKeyGHVDLNVENLXBDV-RNCFNFMXSA-N
MW249.26 g/mol
LogP2.53
Rot. Bonds3

About 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole

4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole (PubChem CID 129124767) has the molecular formula C13H13F2N3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole
PubChem CID129124767
Molecular FormulaC13H13F2N3
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Name4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole
SMILESC[C@@H]1C[C@@]1(Cn1cnnc1)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3/c1-9-5-13(9,6-18-7-16-17-8-18)11-3-2-10(14)4-12(11)15/h2-4,7-9H,5-6H2,1H3/t9-,13+/m1/s1
InChIKeyGHVDLNVENLXBDV-RNCFNFMXSA-N
XLogP2.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole?
The IUPAC name of 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole (CID 129124767) is 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole is C[C@@H]1C[C@@]1(Cn1cnnc1)c1ccc(F)cc1F.
What is the InChIKey of 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole?
The InChIKey is GHVDLNVENLXBDV-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H13F2N3/c1-9-5-13(9,6-18-7-16-17-8-18)11-3-2-10(14)4-12(11)15/h2-4,7-9H,5-6H2,1H3/t9-,13+/m1/s1.
What are the key properties of 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole?
4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole has a molecular weight of 249.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 129124767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).