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

C11H19N3O3 — CID 174440373

IUPAC[3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
SMILESCC(C)COC(C)C(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C11H19N3O3/c1-8(2)5-16-9(3)10(17-7-15)4-11-12-6-13-14-11/h6-10H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyVBBBIIBCTSSEIE-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.95
Rot. Bonds8

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

[3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate (PubChem CID 174440373) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate.

Molecular Properties

Compound Name[3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
PubChem CID174440373
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name[3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
SMILESCC(C)COC(C)C(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C11H19N3O3/c1-8(2)5-16-9(3)10(17-7-15)4-11-12-6-13-14-11/h6-10H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyVBBBIIBCTSSEIE-UHFFFAOYSA-N
XLogP0.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
CID 54530757
5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole
CID 169098592
[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
CID 174375836
[1-hydroxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
CID 174440361
[3-butoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
CID 174440416
[3-propoxy-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
CID 174454884

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The IUPAC name of [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate (CID 174440373) is [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate.
What is the SMILES notation for [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The canonical SMILES for [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate is CC(C)COC(C)C(Cc1ncn[nH]1)OC=O.
What is the InChIKey of [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
The InChIKey is VBBBIIBCTSSEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(2)5-16-9(3)10(17-7-15)4-11-12-6-13-14-11/h6-10H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate?
[3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate has a molecular weight of 241.29 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate is sourced from PubChem (CID 174440373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).