3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C12H14N8 — CID 72884526

IUPAC3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCn1ccnc1-c1cn(Cc2nnc3n2CCC3)nn1
InChIInChI=1S/C12H14N8/c1-18-6-4-13-12(18)9-7-19(17-14-9)8-11-16-15-10-3-2-5-20(10)11/h4,6-7H,2-3,5,8H2,1H3
InChIKeyNWBIJRCLXGERTJ-UHFFFAOYSA-N
MW270.30 g/mol
LogP0.26
Rot. Bonds3

About 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 72884526) has the molecular formula C12H14N8 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID72884526
Molecular FormulaC12H14N8
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCn1ccnc1-c1cn(Cc2nnc3n2CCC3)nn1
InChIInChI=1S/C12H14N8/c1-18-6-4-13-12(18)9-7-19(17-14-9)8-11-16-15-10-3-2-5-20(10)11/h4,6-7H,2-3,5,8H2,1H3
InChIKeyNWBIJRCLXGERTJ-UHFFFAOYSA-N
XLogP0.26
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
CID 72849825
5-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
CID 72862499
6-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole
CID 72886472
3,4-Dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole
CID 18726637
1-Ethenyl-4-(1-ethenylimidazol-2-yl)triazole
CID 57298440
4-Ethyl-3-(3-methylimidazol-4-yl)-1,2,4-triazole
CID 69248459
4-Ethyl-3-(1-methylimidazol-4-yl)-1,2,4-triazole
CID 69250857
4-[1-(1,2,4-triazol-4-yl)imidazol-2-yl]-2H-triazole
CID 69805424
3-(pyrazin-2-yl)-8-(1H-1,2,4-triazol-1-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 90455960
5-Hydroxy-3-methyl-2-(1-methyltriazol-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614164
3-Ethyl-5-hydroxy-2-(1-methyltriazol-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614256
1-Methyl-4-(1-methylimidazol-2-yl)-2-(1-methylimidazol-4-yl)imidazole
CID 140993057

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 72884526) is 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Cn1ccnc1-c1cn(Cc2nnc3n2CCC3)nn1.
What is the InChIKey of 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is NWBIJRCLXGERTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8/c1-18-6-4-13-12(18)9-7-19(17-14-9)8-11-16-15-10-3-2-5-20(10)11/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 270.30 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylimidazol-2-yl)triazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 72884526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).