[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate

C11H19N3O3 — CID 174440416

IUPAC[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
SMILESCCCCOC(C)C(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C11H19N3O3/c1-3-4-5-16-9(2)10(17-8-15)6-11-12-7-13-14-11/h7-10H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyDICOMIYAMUWQCA-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.09
Rot. Bonds9

About [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate

[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate (PubChem CID 174440416) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate.

Molecular Properties

Compound Name[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
PubChem CID174440416
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
SMILESCCCCOC(C)C(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C11H19N3O3/c1-3-4-5-16-9(2)10(17-8-15)6-11-12-7-13-14-11/h7-10H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyDICOMIYAMUWQCA-UHFFFAOYSA-N
XLogP1.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The IUPAC name of [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate (CID 174440416) is [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate.
What is the SMILES notation for [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The canonical SMILES for [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate is CCCCOC(C)C(Cc1ncn[nH]1)OC=O.
What is the InChIKey of [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The InChIKey is DICOMIYAMUWQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-4-5-16-9(2)10(17-8-15)6-11-12-7-13-14-11/h7-10H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate has a molecular weight of 241.29 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate is sourced from PubChem (CID 174440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).