2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone

C8H9N5O — CID 82868522

IUPAC2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCn1ccc(CC(=O)c2ncn[nH]2)n1
InChIInChI=1S/C8H9N5O/c1-13-3-2-6(12-13)4-7(14)8-9-5-10-11-8/h2-3,5H,4H2,1H3,(H,9,10,11)
InChIKeyGCOQOFSBNCKNEK-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.04
Rot. Bonds3

About 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone

2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 82868522) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID82868522
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESCn1ccc(CC(=O)c2ncn[nH]2)n1
InChIInChI=1S/C8H9N5O/c1-13-3-2-6(12-13)4-7(14)8-9-5-10-11-8/h2-3,5H,4H2,1H3,(H,9,10,11)
InChIKeyGCOQOFSBNCKNEK-UHFFFAOYSA-N
XLogP-0.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-3-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105123749
2-(1-propylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 79744288
3-ethyl-1-(1-methylpyrazol-3-yl)pentan-2-one
CID 115793089
1-(6-chloro-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869841
methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869703
1-(2,3-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793097
1-cyclopropyl-2-(1-methylpyrazol-3-yl)ethanone
CID 82869983
1,1-dimethoxy-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82869464
2-(1-methylpyrazol-3-yl)-1-(4-methyl-3-pyridinyl)ethanone
CID 114877704
1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
CID 116577667
2-(1-methylpyrazol-3-yl)-1-(2,4,5-trimethoxyphenyl)ethanone
CID 115793115

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 82868522) is 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone is Cn1ccc(CC(=O)c2ncn[nH]2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is GCOQOFSBNCKNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-13-3-2-6(12-13)4-7(14)8-9-5-10-11-8/h2-3,5H,4H2,1H3,(H,9,10,11).
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 191.19 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 82868522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).