2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole

C11H14F2N6 — CID 118614363

IUPAC2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2nc(C)nn2C(F)F)nc2c1CNC2
InChIInChI=1S/C11H14F2N6/c1-3-18-8-5-14-4-7(8)16-9(18)10-15-6(2)17-19(10)11(12)13/h11,14H,3-5H2,1-2H3
InChIKeyPEPKRBPHTPLPMX-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.47
Rot. Bonds3

About 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole

2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (PubChem CID 118614363) has the molecular formula C11H14F2N6 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
PubChem CID118614363
Molecular FormulaC11H14F2N6
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2nc(C)nn2C(F)F)nc2c1CNC2
InChIInChI=1S/C11H14F2N6/c1-3-18-8-5-14-4-7(8)16-9(18)10-15-6(2)17-19(10)11(12)13/h11,14H,3-5H2,1-2H3
InChIKeyPEPKRBPHTPLPMX-UHFFFAOYSA-N
XLogP1.47
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (CID 118614363) is 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is CCn1c(-c2nc(C)nn2C(F)F)nc2c1CNC2.
What is the InChIKey of 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The InChIKey is PEPKRBPHTPLPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N6/c1-3-18-8-5-14-4-7(8)16-9(18)10-15-6(2)17-19(10)11(12)13/h11,14H,3-5H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole has a molecular weight of 268.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).