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

C10H12F2N6O — CID 118614134

IUPAC2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2ncn(C(F)F)n2)nc2c1CN(O)C2
InChIInChI=1S/C10H12F2N6O/c1-2-17-7-4-16(19)3-6(7)14-9(17)8-13-5-18(15-8)10(11)12/h5,10,19H,2-4H2,1H3
InChIKeyBBQJTHYNHYKEKB-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.26
Rot. Bonds3

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

2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614134) has the molecular formula C10H12F2N6O and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614134
Molecular FormulaC10H12F2N6O
Molecular Weight270.24 g/mol
Exact Mass270.10
IUPAC Name2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2ncn(C(F)F)n2)nc2c1CN(O)C2
InChIInChI=1S/C10H12F2N6O/c1-2-17-7-4-16(19)3-6(7)14-9(17)8-13-5-18(15-8)10(11)12/h5,10,19H,2-4H2,1H3
InChIKeyBBQJTHYNHYKEKB-UHFFFAOYSA-N
XLogP1.26
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614134) is 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole is CCn1c(-c2ncn(C(F)F)n2)nc2c1CN(O)C2.
What is the InChIKey of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is BBQJTHYNHYKEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N6O/c1-2-17-7-4-16(19)3-6(7)14-9(17)8-13-5-18(15-8)10(11)12/h5,10,19H,2-4H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole?
2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 270.24 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).