5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole

C11H17F2N3O — CID 139017209

IUPAC5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)(C)[C@@H]1OCC[C@H]1c1nc(C(F)F)n[nH]1
InChIInChI=1S/C11H17F2N3O/c1-11(2,3)7-6(4-5-17-7)9-14-10(8(12)13)16-15-9/h6-8H,4-5H2,1-3H3,(H,14,15,16)/t6-,7-/m1/s1
InChIKeyRKPXUQVWKQCLHE-RNFRBKRXSA-N
MW245.27 g/mol
LogP2.66
Rot. Bonds2

About 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole

5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole (PubChem CID 139017209) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole
PubChem CID139017209
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)(C)[C@@H]1OCC[C@H]1c1nc(C(F)F)n[nH]1
InChIInChI=1S/C11H17F2N3O/c1-11(2,3)7-6(4-5-17-7)9-14-10(8(12)13)16-15-9/h6-8H,4-5H2,1-3H3,(H,14,15,16)/t6-,7-/m1/s1
InChIKeyRKPXUQVWKQCLHE-RNFRBKRXSA-N
XLogP2.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole (CID 139017209) is 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole is CC(C)(C)[C@@H]1OCC[C@H]1c1nc(C(F)F)n[nH]1.
What is the InChIKey of 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole?
The InChIKey is RKPXUQVWKQCLHE-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-11(2,3)7-6(4-5-17-7)9-14-10(8(12)13)16-15-9/h6-8H,4-5H2,1-3H3,(H,14,15,16)/t6-,7-/m1/s1.
What are the key properties of 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole?
5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole has a molecular weight of 245.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-2-tert-butyloxolan-3-yl]-3-(difluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 139017209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).