3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole

C9H13N5 — CID 115624787

IUPAC3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCc1ncn(Cc2nncn2C)c1C
InChIInChI=1S/C9H13N5/c1-7-8(2)14(5-10-7)4-9-12-11-6-13(9)3/h5-6H,4H2,1-3H3
InChIKeyASMMYCYJEOERRB-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.68
Rot. Bonds2

About 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole

3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 115624787) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID115624787
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCc1ncn(Cc2nncn2C)c1C
InChIInChI=1S/C9H13N5/c1-7-8(2)14(5-10-7)4-9-12-11-6-13(9)3/h5-6H,4H2,1-3H3
InChIKeyASMMYCYJEOERRB-UHFFFAOYSA-N
XLogP0.68
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]imidazole-4,5-dicarbonitrile
CID 86805302
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1-(1,4,5-trimethylimidazol-2-yl)methanamine
CID 131937077
Bis(1,4,5-trimethyl-2-imidazolyl)methane
CID 102054829
N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 50978613
3-(4,5-Dimethylimidazol-1-yl)-5,6-dimethyl-1,2,4-triazine
CID 178291673
3,4-Dimethyl-5-(1-methylimidazol-4-yl)-1,2,4-triazole
CID 18726637
5-Ethyl-1-[(3-methylimidazol-4-yl)methyl]tetrazole
CID 19771043
2,4,5-Trimethyl-1-(2,4,5-trimethylimidazol-1-yl)imidazole
CID 21362010
2,3,5,6-Tetramethylimidazo[1,2-b][1,2,4]triazole
CID 57684248
1-Butyl-2,4,5-trimethylimidazole;1,2,4,5-tetramethylimidazole
CID 67843040
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole (CID 115624787) is 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole is Cc1ncn(Cc2nncn2C)c1C.
What is the InChIKey of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is ASMMYCYJEOERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-7-8(2)14(5-10-7)4-9-12-11-6-13(9)3/h5-6H,4H2,1-3H3.
What are the key properties of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole?
3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 191.24 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115624787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).