1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone

C8H10N6O — CID 130604279

IUPAC1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2n[nH]c(C)n2)nn1
InChIInChI=1S/C8H10N6O/c1-5(15)7-3-14(13-11-7)4-8-9-6(2)10-12-8/h3H,4H2,1-2H3,(H,9,10,12)
InChIKeyXQDDBPUCNFVPLN-UHFFFAOYSA-N
MW206.21 g/mol
LogP-0.04
Rot. Bonds3

About 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone

1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone (PubChem CID 130604279) has the molecular formula C8H10N6O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone
PubChem CID130604279
Molecular FormulaC8H10N6O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(Cc2n[nH]c(C)n2)nn1
InChIInChI=1S/C8H10N6O/c1-5(15)7-3-14(13-11-7)4-8-9-6(2)10-12-8/h3H,4H2,1-2H3,(H,9,10,12)
InChIKeyXQDDBPUCNFVPLN-UHFFFAOYSA-N
XLogP-0.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone
CID 130566954
1-[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]ethanone
CID 130566968
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 126982419
1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318735
1-[1-[(4-bromothiophen-2-yl)methyl]triazol-4-yl]ethanone
CID 130566972
1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
CID 86763254
1-[1-[(5-chlorothiophen-3-yl)methyl]triazol-4-yl]ethanone
CID 130877799
(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
CID 127018420
1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
CID 62059594
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone (CID 130604279) is 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone is CC(=O)c1cn(Cc2n[nH]c(C)n2)nn1.
What is the InChIKey of 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is XQDDBPUCNFVPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O/c1-5(15)7-3-14(13-11-7)4-8-9-6(2)10-12-8/h3H,4H2,1-2H3,(H,9,10,12).
What are the key properties of 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone?
1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 206.21 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 130604279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).