1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone

C8H10N6O — CID 130566901

IUPAC1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1Cc1cn(C)nn1
InChIInChI=1S/C8H10N6O/c1-6(15)8-3-9-11-14(8)5-7-4-13(2)12-10-7/h3-4H,5H2,1-2H3
InChIKeyBRUGHPSGEZZSLQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP-0.34
Rot. Bonds3

About 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone

1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone (PubChem CID 130566901) has the molecular formula C8H10N6O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone
PubChem CID130566901
Molecular FormulaC8H10N6O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1Cc1cn(C)nn1
InChIInChI=1S/C8H10N6O/c1-6(15)8-3-9-11-14(8)5-7-4-13(2)12-10-7/h3-4H,5H2,1-2H3
InChIKeyBRUGHPSGEZZSLQ-UHFFFAOYSA-N
XLogP-0.34
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 130566886
4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole
CID 130567324
1-[3-[(2-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130825741
ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
CID 166119301
5-methyl-1-[(1-methyltriazol-4-yl)methyl]tetrazole
CID 130616524
1-[3-(thiophen-2-ylmethyl)triazol-4-yl]ethanone
CID 130566858
1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone
CID 130566909
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
5-acetyl-3-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrimidine-2,4-dione
CID 103867554
(1-methyltriazol-4-yl)methyl acetate
CID 89224817

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone (CID 130566901) is 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone is CC(=O)c1cnnn1Cc1cn(C)nn1.
What is the InChIKey of 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is BRUGHPSGEZZSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O/c1-6(15)8-3-9-11-14(8)5-7-4-13(2)12-10-7/h3-4H,5H2,1-2H3.
What are the key properties of 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone?
1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 206.21 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 130566901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).