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

C9H13N5 — CID 60968456

IUPAC3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
SMILESCc1nccn1Cc1nnc(C)n1C
InChIInChI=1S/C9H13N5/c1-7-10-4-5-14(7)6-9-12-11-8(2)13(9)3/h4-5H,6H2,1-3H3
InChIKeyOJUKIRDJJGVGHD-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.68
Rot. Bonds2

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

3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole (PubChem CID 60968456) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
PubChem CID60968456
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Name3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
SMILESCc1nccn1Cc1nnc(C)n1C
InChIInChI=1S/C9H13N5/c1-7-10-4-5-14(7)6-9-12-11-8(2)13(9)3/h4-5H,6H2,1-3H3
InChIKeyOJUKIRDJJGVGHD-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

1-ethyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
CID 62406588
2-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72899691
[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]methanol
CID 66400355
4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72934485
4,6-dimethyl-2-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 72882667
N,N-dimethyl-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 72883167
cyclobutyl-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72896190
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 112684885
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylbenzimidazole
CID 115582509
1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 72883081
4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
CID 72909332
4-[[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97210700

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole (CID 60968456) is 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole is Cc1nccn1Cc1nnc(C)n1C.
What is the InChIKey of 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole?
The InChIKey is OJUKIRDJJGVGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-7-10-4-5-14(7)6-9-12-11-8(2)13(9)3/h4-5H,6H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole?
3,4-dimethyl-5-[(2-methylimidazol-1-yl)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-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 60968456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).