1-(1,2,4-triazol-4-yl)butan-2-yl acetate

C8H13N3O2 — CID 12888397

IUPAC1-(1,2,4-triazol-4-yl)butan-2-yl acetate
SMILESCCC(Cn1cnnc1)OC(C)=O
InChIInChI=1S/C8H13N3O2/c1-3-8(13-7(2)12)4-11-5-9-10-6-11/h5-6,8H,3-4H2,1-2H3
InChIKeyRJRSOEVSLBWHJY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.62
Rot. Bonds4

About 1-(1,2,4-triazol-4-yl)butan-2-yl acetate

1-(1,2,4-triazol-4-yl)butan-2-yl acetate (PubChem CID 12888397) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)butan-2-yl acetate.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)butan-2-yl acetate
PubChem CID12888397
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-(1,2,4-triazol-4-yl)butan-2-yl acetate
SMILESCCC(Cn1cnnc1)OC(C)=O
InChIInChI=1S/C8H13N3O2/c1-3-8(13-7(2)12)4-11-5-9-10-6-11/h5-6,8H,3-4H2,1-2H3
InChIKeyRJRSOEVSLBWHJY-UHFFFAOYSA-N
XLogP0.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)butan-2-yl acetate?
The IUPAC name of 1-(1,2,4-triazol-4-yl)butan-2-yl acetate (CID 12888397) is 1-(1,2,4-triazol-4-yl)butan-2-yl acetate.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)butan-2-yl acetate?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)butan-2-yl acetate is CCC(Cn1cnnc1)OC(C)=O.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)butan-2-yl acetate?
The InChIKey is RJRSOEVSLBWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-8(13-7(2)12)4-11-5-9-10-6-11/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 1-(1,2,4-triazol-4-yl)butan-2-yl acetate?
1-(1,2,4-triazol-4-yl)butan-2-yl acetate has a molecular weight of 183.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)butan-2-yl acetate is sourced from PubChem (CID 12888397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).