6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

C12H18F2N4 — CID 176692680

IUPAC6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCc1nc(C2C3CN(C(C)C)CC32)nn1C(F)F
InChIInChI=1S/C12H18F2N4/c1-6(2)17-4-8-9(5-17)10(8)11-15-7(3)18(16-11)12(13)14/h6,8-10,12H,4-5H2,1-3H3
InChIKeyJRBLRNYKOOJVTP-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.04
Rot. Bonds3

About 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane

6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 176692680) has the molecular formula C12H18F2N4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID176692680
Molecular FormulaC12H18F2N4
Molecular Weight256.30 g/mol
Exact Mass256.15
IUPAC Name6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCc1nc(C2C3CN(C(C)C)CC32)nn1C(F)F
InChIInChI=1S/C12H18F2N4/c1-6(2)17-4-8-9(5-17)10(8)11-15-7(3)18(16-11)12(13)14/h6,8-10,12H,4-5H2,1-3H3
InChIKeyJRBLRNYKOOJVTP-UHFFFAOYSA-N
XLogP2.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 176692680) is 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is Cc1nc(C2C3CN(C(C)C)CC32)nn1C(F)F.
What is the InChIKey of 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is JRBLRNYKOOJVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4/c1-6(2)17-4-8-9(5-17)10(8)11-15-7(3)18(16-11)12(13)14/h6,8-10,12H,4-5H2,1-3H3.
What are the key properties of 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 256.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176692680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).