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

C9H12F2N6O — CID 118614281

IUPAC2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2n[nH]n2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C9H12F2N6O/c1-2-16-6-4-15(18)3-5(6)12-7(16)8-13-14-17(8)9(10)11/h9,14,18H,2-4H2,1H3
InChIKeyCYXIGWCCVDEBGZ-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.19
Rot. Bonds3

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

2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614281) has the molecular formula C9H12F2N6O and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614281
Molecular FormulaC9H12F2N6O
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2n[nH]n2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C9H12F2N6O/c1-2-16-6-4-15(18)3-5(6)12-7(16)8-13-14-17(8)9(10)11/h9,14,18H,2-4H2,1H3
InChIKeyCYXIGWCCVDEBGZ-UHFFFAOYSA-N
XLogP1.19
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Hydroxy-3-methyl-2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613806
5-Hydroxy-3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613863
5-Hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613867
tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614075
2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118614077
3-(Difluoromethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614083
3-(Difluoromethyl)-2-[1-(difluoromethyl)tetrazol-5-yl]-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614084
3-(Difluoromethyl)-5-hydroxy-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614091
2-[4-(Difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614094
5-Hydroxy-3-methyl-2-[5-(trifluoromethyl)tetrazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614104
3-Ethyl-5-hydroxy-2-[5-(trifluoromethyl)tetrazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614106
2-(Difluoromethyl)-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614117

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614281) is 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole is CCn1c(-c2n[nH]n2C(F)F)nc2c1CN(O)C2.
What is the InChIKey of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is CYXIGWCCVDEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N6O/c1-2-16-6-4-15(18)3-5(6)12-7(16)8-13-14-17(8)9(10)11/h9,14,18H,2-4H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 258.23 g/mol, XLogP of 1.19, 3 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]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).