1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone

C8H11N3O — CID 12760574

IUPAC1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC1(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C8H11N3O/c1-8(2-3-8)7(12)4-11-6-9-5-10-11/h5-6H,2-4H2,1H3
InChIKeyCCFBFBMZLTYHGP-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.65
Rot. Bonds3

About 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone

1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 12760574) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID12760574
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC1(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C8H11N3O/c1-8(2-3-8)7(12)4-11-6-9-5-10-11/h5-6H,2-4H2,1H3
InChIKeyCCFBFBMZLTYHGP-UHFFFAOYSA-N
XLogP0.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 12760574) is 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone is CC1(C(=O)Cn2cncn2)CC1.
What is the InChIKey of 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is CCFBFBMZLTYHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-8(2-3-8)7(12)4-11-6-9-5-10-11/h5-6H,2-4H2,1H3.
What are the key properties of 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 165.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 12760574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).