1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone

C9H13N3O2 — CID 114686188

IUPAC1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone
SMILESCn1nncc1C(=O)CC1CCOC1
InChIInChI=1S/C9H13N3O2/c1-12-8(5-10-11-12)9(13)4-7-2-3-14-6-7/h5,7H,2-4,6H2,1H3
InChIKeyKUCFYGLTGVRBTF-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.42
Rot. Bonds3

About 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone

1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone (PubChem CID 114686188) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone
PubChem CID114686188
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone
SMILESCn1nncc1C(=O)CC1CCOC1
InChIInChI=1S/C9H13N3O2/c1-12-8(5-10-11-12)9(13)4-7-2-3-14-6-7/h5,7H,2-4,6H2,1H3
InChIKeyKUCFYGLTGVRBTF-UHFFFAOYSA-N
XLogP0.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyltriazol-4-yl)-(oxolan-3-yl)methanone
CID 114685879
1-(2-ethylpyrazol-3-yl)-2-(oxolan-3-yl)ethanone
CID 103986189
1-(3-methyltriazol-4-yl)propan-1-one
CID 114685623
1-(1-methyl-3-propylpyrazol-5-yl)-3-(oxolan-3-yl)propan-1-one
CID 149131791
2-(cyclopentylamino)-1-(3-methyltriazol-4-yl)ethanone
CID 114691892
(3-methyltriazol-4-yl)-(oxan-2-yl)methanone
CID 115806840
2-(oxolan-3-yl)-1-phenylethanone
CID 71757170
1-(1-ethylimidazol-2-yl)-2-(oxolan-3-yl)ethanone
CID 103986228
1-(4-methylthiophen-2-yl)-2-(oxolan-3-yl)ethanone
CID 130943651
1-(3-butyl-1-methylpyrazol-5-yl)-3-(oxolan-3-yl)propan-1-one
CID 158752187
1-(5-bromofuran-2-yl)-2-(oxolan-3-yl)ethanone
CID 130900994
cyclobutyl-(3-methyltriazol-4-yl)methanone
CID 114685839

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone?
The IUPAC name of 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone (CID 114686188) is 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone is Cn1nncc1C(=O)CC1CCOC1.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone?
The InChIKey is KUCFYGLTGVRBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-12-8(5-10-11-12)9(13)4-7-2-3-14-6-7/h5,7H,2-4,6H2,1H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone?
1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone has a molecular weight of 195.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-2-(oxolan-3-yl)ethanone is sourced from PubChem (CID 114686188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).