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

C9H10F2N6O — CID 118614149

IUPAC2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1c(-c2nncn2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C9H10F2N6O/c1-15-6-3-16(18)2-5(6)13-7(15)8-14-12-4-17(8)9(10)11/h4,9,18H,2-3H2,1H3
InChIKeyXENJEGGQPSBLTL-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.78
Rot. Bonds2

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

2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614149) has the molecular formula C9H10F2N6O and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614149
Molecular FormulaC9H10F2N6O
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1c(-c2nncn2C(F)F)nc2c1CN(O)C2
InChIInChI=1S/C9H10F2N6O/c1-15-6-3-16(18)2-5(6)13-7(15)8-14-12-4-17(8)9(10)11/h4,9,18H,2-3H2,1H3
InChIKeyXENJEGGQPSBLTL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614149) is 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole is Cn1c(-c2nncn2C(F)F)nc2c1CN(O)C2.
What is the InChIKey of 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is XENJEGGQPSBLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O/c1-15-6-3-16(18)2-5(6)13-7(15)8-14-12-4-17(8)9(10)11/h4,9,18H,2-3H2,1H3.
What are the key properties of 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-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 2-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).