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

C9H10F2N6O — CID 118614143

IUPAC2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1c(-c2ncn(C(F)F)n2)nc2c1CN(O)C2
InChIInChI=1S/C9H10F2N6O/c1-15-6-3-16(18)2-5(6)13-8(15)7-12-4-17(14-7)9(10)11/h4,9,18H,2-3H2,1H3
InChIKeyAGPUNUZXAQHUMM-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.78
Rot. Bonds2

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

2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614143) has the molecular formula C9H10F2N6O and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614143
Molecular FormulaC9H10F2N6O
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCn1c(-c2ncn(C(F)F)n2)nc2c1CN(O)C2
InChIInChI=1S/C9H10F2N6O/c1-15-6-3-16(18)2-5(6)13-8(15)7-12-4-17(14-7)9(10)11/h4,9,18H,2-3H2,1H3
InChIKeyAGPUNUZXAQHUMM-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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Related Compounds

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
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
2-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614134
2-[2-(Difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614141
2-[4-(Difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614149

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614143) is 2-[1-(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-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole is Cn1c(-c2ncn(C(F)F)n2)nc2c1CN(O)C2.
What is the InChIKey of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is AGPUNUZXAQHUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O/c1-15-6-3-16(18)2-5(6)13-8(15)7-12-4-17(14-7)9(10)11/h4,9,18H,2-3H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole?
2-[1-(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-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).