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

C9H12N6O — CID 118614132

IUPAC3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2ncn[nH]2)nc2c1CN(O)C2
InChIInChI=1S/C9H12N6O/c1-2-15-7-4-14(16)3-6(7)12-9(15)8-10-5-11-13-8/h5,16H,2-4H2,1H3,(H,10,11,13)
InChIKeyHDGLMTNDFLADEF-UHFFFAOYSA-N
MW220.24 g/mol
LogP0.39
Rot. Bonds2

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

3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole (PubChem CID 118614132) has the molecular formula C9H12N6O and a molecular weight of 220.24 g/mol. Its IUPAC name is 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
PubChem CID118614132
Molecular FormulaC9H12N6O
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Name3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
SMILESCCn1c(-c2ncn[nH]2)nc2c1CN(O)C2
InChIInChI=1S/C9H12N6O/c1-2-15-7-4-14(16)3-6(7)12-9(15)8-10-5-11-13-8/h5,16H,2-4H2,1H3,(H,10,11,13)
InChIKeyHDGLMTNDFLADEF-UHFFFAOYSA-N
XLogP0.39
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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)-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-[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-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614143
2-[4-(Difluoromethyl)-1,2,4-triazol-3-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614149
2-[4-(Difluoromethyl)-1,2,4-triazol-3-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614152
3-(Difluoromethyl)-5-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614174

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
The IUPAC name of 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole (CID 118614132) is 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole is CCn1c(-c2ncn[nH]2)nc2c1CN(O)C2.
What is the InChIKey of 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
The InChIKey is HDGLMTNDFLADEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O/c1-2-15-7-4-14(16)3-6(7)12-9(15)8-10-5-11-13-8/h5,16H,2-4H2,1H3,(H,10,11,13).
What are the key properties of 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole?
3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole has a molecular weight of 220.24 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-hydroxy-2-(1H-1,2,4-triazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole is sourced from PubChem (CID 118614132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).