1-(1-ethyltriazol-4-yl)ethanone

C6H9N3O — CID 14914702

IUPAC1-(1-ethyltriazol-4-yl)ethanone
SMILESCCn1cc(C(C)=O)nn1
InChIInChI=1S/C6H9N3O/c1-3-9-4-6(5(2)10)7-8-9/h4H,3H2,1-2H3
InChIKeyZZXMSNXYVWPTBO-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.50
Rot. Bonds2

About 1-(1-ethyltriazol-4-yl)ethanone

1-(1-ethyltriazol-4-yl)ethanone (PubChem CID 14914702) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-(1-ethyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyltriazol-4-yl)ethanone
PubChem CID14914702
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-(1-ethyltriazol-4-yl)ethanone
SMILESCCn1cc(C(C)=O)nn1
InChIInChI=1S/C6H9N3O/c1-3-9-4-6(5(2)10)7-8-9/h4H,3H2,1-2H3
InChIKeyZZXMSNXYVWPTBO-UHFFFAOYSA-N
XLogP0.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyltriazol-4-yl)ethanone?
The IUPAC name of 1-(1-ethyltriazol-4-yl)ethanone (CID 14914702) is 1-(1-ethyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-ethyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(1-ethyltriazol-4-yl)ethanone is CCn1cc(C(C)=O)nn1.
What is the InChIKey of 1-(1-ethyltriazol-4-yl)ethanone?
The InChIKey is ZZXMSNXYVWPTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-3-9-4-6(5(2)10)7-8-9/h4H,3H2,1-2H3.
What are the key properties of 1-(1-ethyltriazol-4-yl)ethanone?
1-(1-ethyltriazol-4-yl)ethanone has a molecular weight of 139.16 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyltriazol-4-yl)ethanone is sourced from PubChem (CID 14914702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).