1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone

C9H13N3O2 — CID 155480196

IUPAC1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(=O)c1ncn(CC2CCCO2)n1
InChIInChI=1S/C9H13N3O2/c1-7(13)9-10-6-12(11-9)5-8-3-2-4-14-8/h6,8H,2-5H2,1H3
InChIKeyBPKROVIKMFQMKC-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.66
Rot. Bonds3

About 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone

1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 155480196) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID155480196
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(=O)c1ncn(CC2CCCO2)n1
InChIInChI=1S/C9H13N3O2/c1-7(13)9-10-6-12(11-9)5-8-3-2-4-14-8/h6,8H,2-5H2,1H3
InChIKeyBPKROVIKMFQMKC-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
CID 83818730
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propan-1-ol
CID 62730194
3-acetyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82522716
2,2,2-trifluoro-1-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]ethanone
CID 129379137
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
N-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-4-yl]phenyl]acetamide
CID 95135000
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460718
5-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-amine
CID 165471860
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone (CID 155480196) is 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone is CC(=O)c1ncn(CC2CCCO2)n1.
What is the InChIKey of 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is BPKROVIKMFQMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(13)9-10-6-12(11-9)5-8-3-2-4-14-8/h6,8H,2-5H2,1H3.
What are the key properties of 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone?
1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 195.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 155480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).