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

C8H13N3O2 — CID 12888398

IUPAC4-(1,2,4-triazol-4-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCn1cnnc1
InChIInChI=1S/C8H13N3O2/c1-7(13-8(2)12)3-4-11-5-9-10-6-11/h5-7H,3-4H2,1-2H3
InChIKeyABZYMZDPQGZDGP-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.62
Rot. Bonds4

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

4-(1,2,4-triazol-4-yl)butan-2-yl acetate (PubChem CID 12888398) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(1,2,4-triazol-4-yl)butan-2-yl acetate.

Molecular Properties

Compound Name4-(1,2,4-triazol-4-yl)butan-2-yl acetate
PubChem CID12888398
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-(1,2,4-triazol-4-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCn1cnnc1
InChIInChI=1S/C8H13N3O2/c1-7(13-8(2)12)3-4-11-5-9-10-6-11/h5-7H,3-4H2,1-2H3
InChIKeyABZYMZDPQGZDGP-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 4-(1,2,4-triazol-4-yl)butan-2-yl acetate?
The IUPAC name of 4-(1,2,4-triazol-4-yl)butan-2-yl acetate (CID 12888398) is 4-(1,2,4-triazol-4-yl)butan-2-yl acetate.
What is the SMILES notation for 4-(1,2,4-triazol-4-yl)butan-2-yl acetate?
The canonical SMILES for 4-(1,2,4-triazol-4-yl)butan-2-yl acetate is CC(=O)OC(C)CCn1cnnc1.
What is the InChIKey of 4-(1,2,4-triazol-4-yl)butan-2-yl acetate?
The InChIKey is ABZYMZDPQGZDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-7(13-8(2)12)3-4-11-5-9-10-6-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-(1,2,4-triazol-4-yl)butan-2-yl acetate?
4-(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 4-(1,2,4-triazol-4-yl)butan-2-yl acetate is sourced from PubChem (CID 12888398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).