1-(3-ethyltriazol-4-yl)propan-2-one

C7H11N3O — CID 130383031

IUPAC1-(3-ethyltriazol-4-yl)propan-2-one
SMILESCCn1nncc1CC(C)=O
InChIInChI=1S/C7H11N3O/c1-3-10-7(4-6(2)11)5-8-9-10/h5H,3-4H2,1-2H3
InChIKeyDWQXLEBBBQGAAR-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.43
Rot. Bonds3

About 1-(3-ethyltriazol-4-yl)propan-2-one

1-(3-ethyltriazol-4-yl)propan-2-one (PubChem CID 130383031) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(3-ethyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-ethyltriazol-4-yl)propan-2-one
PubChem CID130383031
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name1-(3-ethyltriazol-4-yl)propan-2-one
SMILESCCn1nncc1CC(C)=O
InChIInChI=1S/C7H11N3O/c1-3-10-7(4-6(2)11)5-8-9-10/h5H,3-4H2,1-2H3
InChIKeyDWQXLEBBBQGAAR-UHFFFAOYSA-N
XLogP0.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Triazolylbutanone
CID 67792190
1-(1H-1,2,3-Triazol-5-yl)-2-propanone
CID 82593618
4-[1-(2-Fluoroethyl)triazol-4-yl]butan-2-one
CID 59247906
1-[4-(3-Fluoropropyl)triazol-1-yl]butan-2-one
CID 59247921
1-[4-(3-Fluoropropyl)triazol-1-yl]propan-2-one
CID 59247933
6-[5-(2-Fluoroethyl)triazol-1-yl]-2-methylhexan-3-one
CID 135207800
1-(1-Fluorotriazol-4-yl)propan-2-one
CID 138495497
2-[3-(4-Oxopentyl)triazol-4-yl]ethyl thiohypofluorite
CID 145282496
5-[3-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 155274991
2-[1-(4-Methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride
CID 170368249
1-[3-(2-Fluoroethyl)triazol-4-yl]propan-2-one
CID 84654022
4,4,4-Trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 107046921

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-(3-ethyltriazol-4-yl)propan-2-one (CID 130383031) is 1-(3-ethyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-ethyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-(3-ethyltriazol-4-yl)propan-2-one is CCn1nncc1CC(C)=O.
What is the InChIKey of 1-(3-ethyltriazol-4-yl)propan-2-one?
The InChIKey is DWQXLEBBBQGAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-3-10-7(4-6(2)11)5-8-9-10/h5H,3-4H2,1-2H3.
What are the key properties of 1-(3-ethyltriazol-4-yl)propan-2-one?
1-(3-ethyltriazol-4-yl)propan-2-one has a molecular weight of 153.18 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 130383031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).