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

C8H10F2N6O — CID 118614245

IUPAC2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1c(-c2n[nH]n2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C8H10F2N6O/c1-14-5-3-15(17)2-4(5)11-6(14)7-12-13-16(7)8(9)10/h8,13,17H,2-3H2,1H3
InChIKeyAQQPZKCOCHJXNB-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.71
Rot. Bonds2

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

2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614245) has the molecular formula C8H10F2N6O and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614245
Molecular FormulaC8H10F2N6O
Molecular Weight244.20 g/mol
Exact Mass244.09
IUPAC Name2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1c(-c2n[nH]n2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C8H10F2N6O/c1-14-5-3-15(17)2-4(5)11-6(14)7-12-13-16(7)8(9)10/h8,13,17H,2-3H2,1H3
InChIKeyAQQPZKCOCHJXNB-UHFFFAOYSA-N
XLogP0.71
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614245) is 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole is Cn1c(-c2n[nH]n2C(F)F)nc2c1CN(O)C2.
What is the InChIKey of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is AQQPZKCOCHJXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N6O/c1-14-5-3-15(17)2-4(5)11-6(14)7-12-13-16(7)8(9)10/h8,13,17H,2-3H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 244.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).