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

C7H11F2N3 — CID 127012296

IUPAC3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(C(C)(F)F)n[nH]1
InChIInChI=1S/C7H11F2N3/c1-4(2)5-10-6(12-11-5)7(3,8)9/h4H,1-3H3,(H,10,11,12)
InChIKeyYFKLVEHIRSZKJA-UHFFFAOYSA-N
MW175.18 g/mol
LogP2.04
Rot. Bonds2

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

3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 127012296) has the molecular formula C7H11F2N3 and a molecular weight of 175.18 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID127012296
Molecular FormulaC7H11F2N3
Molecular Weight175.18 g/mol
Exact Mass175.09
IUPAC Name3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(C(C)(F)F)n[nH]1
InChIInChI=1S/C7H11F2N3/c1-4(2)5-10-6(12-11-5)7(3,8)9/h4H,1-3H3,(H,10,11,12)
InChIKeyYFKLVEHIRSZKJA-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole (CID 127012296) is 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(C(C)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is YFKLVEHIRSZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3/c1-4(2)5-10-6(12-11-5)7(3,8)9/h4H,1-3H3,(H,10,11,12).
What are the key properties of 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 175.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 127012296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).