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

C8H10F2N6 — CID 118614449

IUPAC2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCn1c(-c2nn(C(F)F)[nH]2)nc2c1CNC2
InChIInChI=1S/C8H10F2N6/c1-15-5-3-11-2-4(5)12-7(15)6-13-16(14-6)8(9)10/h8,11H,2-3H2,1H3,(H,13,14)
InChIKeyNTALFNYPSPLELK-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.61
Rot. Bonds2

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

2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (PubChem CID 118614449) has the molecular formula C8H10F2N6 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
PubChem CID118614449
Molecular FormulaC8H10F2N6
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
SMILESCn1c(-c2nn(C(F)F)[nH]2)nc2c1CNC2
InChIInChI=1S/C8H10F2N6/c1-15-5-3-11-2-4(5)12-7(15)6-13-16(14-6)8(9)10/h8,11H,2-3H2,1H3,(H,13,14)
InChIKeyNTALFNYPSPLELK-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

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
3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614448
3-(difluoromethyl)-2-(2-methyl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 144979396
3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-5-methyl-1H-1,2,4-triazole
CID 166698057
N'-[amino(methyl)amino]-3-(difluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole-2-carboximidamide
CID 144979372
3-(difluoromethyl)-2-(1-methyltetrazol-5-yl)-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 160515259
2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 161351330
2-[1-(difluoromethyl)tetrazol-5-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 161458624

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole (CID 118614449) is 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is Cn1c(-c2nn(C(F)F)[nH]2)nc2c1CNC2.
What is the InChIKey of 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
The InChIKey is NTALFNYPSPLELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N6/c1-15-5-3-11-2-4(5)12-7(15)6-13-16(14-6)8(9)10/h8,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole?
2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-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 2-[2-(difluoromethyl)-1H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).