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

C6H7N3O2 — CID 638658

IUPAC1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)c1n[nH]c(C(C)=O)n1
InChIInChI=1S/C6H7N3O2/c1-3(10)5-7-6(4(2)11)9-8-5/h1-2H3,(H,7,8,9)
InChIKeyBSENWGNTNMQPEQ-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.21
Rot. Bonds2

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

1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 638658) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID638658
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)c1n[nH]c(C(C)=O)n1
InChIInChI=1S/C6H7N3O2/c1-3(10)5-7-6(4(2)11)9-8-5/h1-2H3,(H,7,8,9)
InChIKeyBSENWGNTNMQPEQ-UHFFFAOYSA-N
XLogP0.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone (CID 638658) is 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone is CC(=O)c1n[nH]c(C(C)=O)n1.
What is the InChIKey of 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is BSENWGNTNMQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-3(10)5-7-6(4(2)11)9-8-5/h1-2H3,(H,7,8,9).
What are the key properties of 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone?
1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 153.14 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 638658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).