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

C9H10F2N6O — CID 118614174

IUPAC3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1ncnc1-c1nc2c(n1C(F)F)CN(O)C2
InChIInChI=1S/C9H10F2N6O/c1-15-7(12-4-13-15)8-14-5-2-16(18)3-6(5)17(8)9(10)11/h4,9,18H,2-3H2,1H3
InChIKeySTWXAQHNVRCBIC-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.78
Rot. Bonds2

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

3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614174) has the molecular formula C9H10F2N6O and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614174
Molecular FormulaC9H10F2N6O
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1ncnc1-c1nc2c(n1C(F)F)CN(O)C2
InChIInChI=1S/C9H10F2N6O/c1-15-7(12-4-13-15)8-14-5-2-16(18)3-6(5)17(8)9(10)11/h4,9,18H,2-3H2,1H3
InChIKeySTWXAQHNVRCBIC-UHFFFAOYSA-N
XLogP0.78
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614174) is 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole is Cn1ncnc1-c1nc2c(n1C(F)F)CN(O)C2.
What is the InChIKey of 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is STWXAQHNVRCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O/c1-15-7(12-4-13-15)8-14-5-2-16(18)3-6(5)17(8)9(10)11/h4,9,18H,2-3H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 256.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).