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

C8H10F2N6 — CID 118614448

IUPAC3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCn1[nH]nc1-c1nc2c(n1C(F)F)CNC2
InChIInChI=1S/C8H10F2N6/c1-15-7(13-14-15)6-12-4-2-11-3-5(4)16(6)8(9)10/h8,11,14H,2-3H2,1H3
InChIKeyHETQBOWKQNXVNO-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.61
Rot. Bonds2

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

3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (PubChem CID 118614448) has the molecular formula C8H10F2N6 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
PubChem CID118614448
Molecular FormulaC8H10F2N6
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCn1[nH]nc1-c1nc2c(n1C(F)F)CNC2
InChIInChI=1S/C8H10F2N6/c1-15-7(13-14-15)6-12-4-2-11-3-5(4)16(6)8(9)10/h8,11,14H,2-3H2,1H3
InChIKeyHETQBOWKQNXVNO-UHFFFAOYSA-N
XLogP0.61
TPSA63.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-2-(trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 57931332
2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614077
2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614245
3-(difluoromethyl)-5-hydroxy-2-(1-methyl-2H-triazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614270
2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614281
2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614363
2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614449
2-methyl-3-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614473
1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 141322298
N-(difluoromethyl)-N-ethanimidoyl-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
CID 144979350
3-(difluoromethyl)-2-(2-methyl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 144979396
N'-[(E)-N-(difluoromethyl)-C-methylcarbonimidoyl]-3-ethyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
CID 144979449

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The IUPAC name of 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (CID 118614448) is 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.
What is the SMILES notation for 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The canonical SMILES for 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is Cn1[nH]nc1-c1nc2c(n1C(F)F)CNC2.
What is the InChIKey of 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The InChIKey is HETQBOWKQNXVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N6/c1-15-7(13-14-15)6-12-4-2-11-3-5(4)16(6)8(9)10/h8,11,14H,2-3H2,1H3.
What are the key properties of 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole has a molecular weight of 228.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).